
 CHEMBL2151652

174177  0  0  0  0  0  0  0  0999 V2000
    5.3943    5.1097    3.5927 C   0  0  0  0  0
    5.6249    4.1498    2.4211 C   0  0  0  0  0
    4.7386    2.9142    2.6005 C   0  0  0  0  0
    5.3526    4.8772    1.0855 C   0  0  0  0  0
    5.6906    4.0507   -0.1685 C   0  0  0  0  0
    4.4230    3.7306   -0.9895 C   0  0  0  0  0
    4.0237    2.5576   -1.0330 O   0  0  0  0  0
    3.6292    4.6297   -1.6177 N   0  0  0  0  0
    3.6995    6.0422   -2.0262 C   0  0  0  0  0
    4.0719    7.0573   -0.9401 C   0  0  0  0  0
    3.8153    8.4965   -1.4098 C   0  0  0  0  0
    4.0886    9.5194   -0.3069 C   0  0  0  0  0
    3.7303   10.8557   -0.7555 N   0  0  0  0  0
    2.4609   11.2744   -1.0195 C   0  0  0  0  0
    1.3074   11.0099   -0.5454 N   0  0  0  0  0
    1.1458   10.1172    0.5821 C   0  0  0  0  0
    2.5093   12.2000   -2.0117 N   0  0  0  0  0
    4.6238    6.1535   -3.2442 C   0  0  0  0  0
    5.8450    6.2344   -3.0823 O   0  0  0  0  0
    4.1554    6.0877   -4.5207 N   0  0  0  0  0
    2.7864    6.1056   -5.0672 C   0  0  0  0  0
    1.9122    4.9111   -4.6587 C   0  0  0  0  0
    0.7220    4.7376   -5.5780 C   0  0  0  0  0
    0.8316    3.9897   -6.7576 C   0  0  0  0  0
   -0.2608    3.8659   -7.6189 C   0  0  0  0  0
   -1.4693    4.4891   -7.3120 C   0  0  0  0  0
   -1.5894    5.2334   -6.1412 C   0  0  0  0  0
   -0.5005    5.3560   -5.2778 C   0  0  0  0  0
    2.1453    7.4691   -4.7509 C   0  0  0  0  0
    1.3348    7.6491   -3.8478 O   0  0  0  0  0
    2.6239    8.5293   -5.4669 N   0  0  0  0  0
    6.7758    4.6285   -0.9727 N   0  0  0  0  0
    7.7471    3.9326   -1.6168 C   0  0  0  0  0
    8.1613    4.3095   -2.7111 O   0  0  0  0  0
    8.3589    2.8667   -1.0345 N   0  0  0  0  0
    8.2811    2.4926    0.2966 N   0  0  0  0  0
    9.1563    2.8811    1.2769 C   0  0  0  0  0
    9.1243    2.2940    2.3635 O   0  0  0  0  0
   10.0998    4.0820    1.0819 C   0  0  0  0  0
   11.0460    3.9432   -0.1189 C   0  0  0  0  0
   12.3984    4.5600    0.1717 C   0  0  0  0  0
   13.3061    3.9004    1.0157 C   0  0  0  0  0
   14.5310    4.4865    1.3353 C   0  0  0  0  0
   14.8638    5.7330    0.8112 C   0  0  0  0  0
   13.9760    6.3905   -0.0388 C   0  0  0  0  0
   12.7500    5.8054   -0.3632 C   0  0  0  0  0
    9.2960    5.3069    1.0556 N   0  0  0  0  0
    9.0785    6.2352    2.0270 C   0  0  0  0  0
    8.0846    6.9591    1.8921 O   0  0  0  0  0
   10.1230    6.5847    3.1043 C   0  0  0  0  0
   10.6745    5.4792    3.9958 C   0  0  0  0  0
   10.9916    6.0582    5.2694 O   0  0  0  0  0
   11.1816    7.3464    2.4237 N   0  0  0  0  0
   11.2709    8.7103    2.4209 C   0  0  0  0  0
   11.4042    9.2884    1.3403 O   0  0  0  0  0
   11.1441    9.5116    3.7325 C   0  0  0  0  0
    9.6944    9.8844    4.0202 C   0  0  0  0  0
    9.4702   11.2857    3.5106 C   0  0  0  0  0
    9.6470   12.2789    4.2056 O   0  0  0  0  0
    9.1374   11.3888    2.1943 N   0  0  0  0  0
   11.7932    8.7781    4.8294 N   0  0  0  0  0
   13.1120    8.8350    5.1977 C   0  0  0  0  0
   13.6303    7.8284    5.6891 O   0  0  0  0  0
   13.9471   10.1288    5.0231 C   0  0  0  0  0
   14.2788   10.4043    3.5469 C   0  0  0  0  0
   15.6852   10.9193    3.3588 C   0  0  0  0  0
   16.7652   10.0356    3.2768 C   0  0  0  0  0
   18.0400   10.5584    3.1242 C   0  0  0  0  0
   18.3060   11.8788    3.0591 N   0  0  0  0  0
   17.2506   12.7168    3.1441 C   0  0  0  0  0
   15.9392   12.2899    3.2846 C   0  0  0  0  0
   13.2354   11.2320    5.6956 N   0  0  0  0  0
   13.3280   11.3961    7.0588 C   0  0  0  0  0
   12.3222   11.2097    7.7454 O   0  0  0  0  0
   14.6908   11.6899    7.7158 C   0  0  0  0  0
   15.3943   10.3932    8.1087 C   0  0  0  0  0
   15.5253   10.3451    9.6095 C   0  0  0  0  0
   16.5504   10.6526   10.2036 O   0  0  0  0  0
   14.3918    9.9851   10.2783 N   0  0  0  0  0
   15.5109   12.5347    6.8429 N   0  0  0  0  0
   15.5573   13.8997    6.7651 C   0  0  0  0  0
   16.0235   14.3940    5.7341 O   0  0  0  0  0
   15.0885   14.8081    7.9239 C   0  0  0  0  0
   13.5595   14.8003    8.0931 C   0  0  0  0  0
   13.0318   16.0100    8.8323 C   0  0  0  0  0
   12.6418   17.1610    8.1342 C   0  0  0  0  0
   12.1573   18.2732    8.8250 C   0  0  0  0  0
   12.0646   18.2382   10.2111 C   0  0  0  0  0
   12.4532   17.1085   10.9228 C   0  0  0  0  0
   12.9394   15.9972   10.2319 C   0  0  0  0  0
   11.5845   19.3456   10.8462 O   0  0  0  0  0
   15.8510   14.5075    9.1585 N   0  0  0  0  0
    6.0428    5.9878    3.5148 H   0  0  0  0  0
    5.6140    4.6189    4.5468 H   0  0  0  0  0
    4.3559    5.4578    3.6226 H   0  0  0  0  0
    6.6733    3.8354    2.4493 H   0  0  0  0  0
    3.6769    3.1750    2.5318 H   0  0  0  0  0
    4.9092    2.4545    3.5802 H   0  0  0  0  0
    4.9485    2.1510    1.8459 H   0  0  0  0  0
    5.9275    5.8087    1.0797 H   0  0  0  0  0
    4.2935    5.1568    1.0852 H   0  0  0  0  0
    6.0250    3.0641    0.1495 H   0  0  0  0  0
    2.8606    4.1228   -2.0419 H   0  0  0  0  0
    2.6793    6.2784   -2.3250 H   0  0  0  0  0
    5.1243    6.9714   -0.6589 H   0  0  0  0  0
    3.4662    6.8700   -0.0467 H   0  0  0  0  0
    2.7773    8.5854   -1.7482 H   0  0  0  0  0
    4.4474    8.7287   -2.2762 H   0  0  0  0  0
    5.1593    9.5163   -0.0706 H   0  0  0  0  0
    3.5781    9.2544    0.6208 H   0  0  0  0  0
    4.3559   11.1602   -1.4940 H   0  0  0  0  0
    0.1357   10.2369    0.9866 H   0  0  0  0  0
    1.8371   10.3536    1.3970 H   0  0  0  0  0
    1.2503    9.0707    0.2816 H   0  0  0  0  0
    3.1166   12.9731   -1.7681 H   0  0  0  0  0
    1.5656   12.5568   -2.1428 H   0  0  0  0  0
    4.9106    6.1485   -5.1945 H   0  0  0  0  0
    2.9292    6.0695   -6.1561 H   0  0  0  0  0
    1.5396    5.0043   -3.6341 H   0  0  0  0  0
    2.5074    3.9888   -4.6769 H   0  0  0  0  0
    1.7650    3.4944   -7.0151 H   0  0  0  0  0
   -0.1711    3.2814   -8.5310 H   0  0  0  0  0
   -2.3188    4.3932   -7.9832 H   0  0  0  0  0
   -2.5302    5.7211   -5.8985 H   0  0  0  0  0
   -0.6151    5.9464   -4.3695 H   0  0  0  0  0
    3.2228    8.4303   -6.2741 H   0  0  0  0  0
    2.2159    9.4375   -5.2777 H   0  0  0  0  0
    6.4893    5.3920   -1.5885 H   0  0  0  0  0
    9.0608    2.4132   -1.6144 H   0  0  0  0  0
    7.7153    1.6726    0.5073 H   0  0  0  0  0
   10.7008    4.0881    1.9878 H   0  0  0  0  0
   10.6220    4.4106   -1.0152 H   0  0  0  0  0
   11.2104    2.8868   -0.3667 H   0  0  0  0  0
   13.0658    2.9255    1.4356 H   0  0  0  0  0
   15.2274    3.9695    1.9912 H   0  0  0  0  0
   15.8195    6.1888    1.0582 H   0  0  0  0  0
   14.2397    7.3618   -0.4516 H   0  0  0  0  0
   12.0714    6.3377   -1.0276 H   0  0  0  0  0
    8.5212    5.2979    0.3945 H   0  0  0  0  0
    9.5893    7.2639    3.7738 H   0  0  0  0  0
   11.6000    5.0533    3.5982 H   0  0  0  0  0
    9.9381    4.6887    4.1657 H   0  0  0  0  0
   11.5719    5.4283    5.7388 H   0  0  0  0  0
   11.3919    6.9876    1.4982 H   0  0  0  0  0
   11.7175   10.4219    3.5679 H   0  0  0  0  0
    9.4783    9.8832    5.0948 H   0  0  0  0  0
    8.9643    9.2300    3.5360 H   0  0  0  0  0
    9.2609   10.6262    1.5366 H   0  0  0  0  0
    9.0725   12.3227    1.8078 H   0  0  0  0  0
   11.4161    7.8499    5.0366 H   0  0  0  0  0
   14.8767    9.9448    5.5699 H   0  0  0  0  0
   13.5916   11.1364    3.1080 H   0  0  0  0  0
   14.1762    9.4895    2.9487 H   0  0  0  0  0
   16.6265    8.9604    3.3265 H   0  0  0  0  0
   18.9082    9.9096    3.0519 H   0  0  0  0  0
   17.4892   13.7767    3.1085 H   0  0  0  0  0
   15.1433   13.0258    3.3558 H   0  0  0  0  0
   12.2449   11.2324    5.4700 H   0  0  0  0  0
   14.4545   12.2668    8.6091 H   0  0  0  0  0
   16.3999   10.3181    7.6790 H   0  0  0  0  0
   14.8404    9.4994    7.7979 H   0  0  0  0  0
   13.4938    9.8381    9.8298 H   0  0  0  0  0
   14.4207    9.9810   11.2903 H   0  0  0  0  0
   15.8498   12.1148    5.9848 H   0  0  0  0  0
   15.3848   15.8249    7.6303 H   0  0  0  0  0
   13.2095   13.9092    8.6229 H   0  0  0  0  0
   13.0778   14.7513    7.1071 H   0  0  0  0  0
   12.7110   17.1999    7.0497 H   0  0  0  0  0
   11.8540   19.1642    8.2833 H   0  0  0  0  0
   12.3909   17.0725   12.0052 H   0  0  0  0  0
   13.2556   15.1184   10.7902 H   0  0  0  0  0
   11.5886   19.1734   11.8018 H   0  0  0  0  0
   16.8162   14.8113    9.0143 H   0  0  0  0  0
   15.9225   13.5034    9.3107 H   0  0  0  0  0
  1  2  1  0  0  0
  1 93  1  0  0  0
  1 94  1  0  0  0
  1 95  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 96  1  0  0  0
  3 97  1  0  0  0
  3 98  1  0  0  0
  3 99  1  0  0  0
  4  5  1  0  0  0
  4100  1  0  0  0
  4101  1  0  0  0
  5 32  1  0  0  0
  5  6  1  0  0  0
  5102  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8103  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
  9104  1  0  0  0
 10 11  1  0  0  0
 10105  1  0  0  0
 10106  1  0  0  0
 11 12  1  0  0  0
 11107  1  0  0  0
 11108  1  0  0  0
 12 13  1  0  0  0
 12109  1  0  0  0
 12110  1  0  0  0
 13 14  1  0  0  0
 13111  1  0  0  0
 14 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16112  1  0  0  0
 16113  1  0  0  0
 16114  1  0  0  0
 17115  1  0  0  0
 17116  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20117  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21118  1  0  0  0
 22 23  1  0  0  0
 22119  1  0  0  0
 22120  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24121  1  0  0  0
 25 26  2  0  0  0
 25122  1  0  0  0
 26 27  1  0  0  0
 26123  1  0  0  0
 27 28  2  0  0  0
 27124  1  0  0  0
 28125  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31126  1  0  0  0
 31127  1  0  0  0
 32 33  1  0  0  0
 32128  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 35129  1  0  0  0
 36 37  1  0  0  0
 36130  1  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
 39 47  1  0  0  0
 39 40  1  0  0  0
 39131  1  0  0  0
 40 41  1  0  0  0
 40132  1  0  0  0
 40133  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42134  1  0  0  0
 43 44  2  0  0  0
 43135  1  0  0  0
 44 45  1  0  0  0
 44136  1  0  0  0
 45 46  2  0  0  0
 45137  1  0  0  0
 46138  1  0  0  0
 47 48  1  0  0  0
 47139  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 53  1  0  0  0
 50 51  1  0  0  0
 50140  1  0  0  0
 51 52  1  0  0  0
 51141  1  0  0  0
 51142  1  0  0  0
 52143  1  0  0  0
 53 54  1  0  0  0
 53144  1  0  0  0
 54 56  1  0  0  0
 54 55  2  0  0  0
 56 61  1  0  0  0
 56 57  1  0  0  0
 56145  1  0  0  0
 57 58  1  0  0  0
 57146  1  0  0  0
 57147  1  0  0  0
 58 60  1  0  0  0
 58 59  2  0  0  0
 60148  1  0  0  0
 60149  1  0  0  0
 61 62  1  0  0  0
 61150  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
 64 72  1  0  0  0
 64 65  1  0  0  0
 64151  1  0  0  0
 65 66  1  0  0  0
 65152  1  0  0  0
 65153  1  0  0  0
 66 67  2  0  0  0
 66 71  1  0  0  0
 67 68  1  0  0  0
 67154  1  0  0  0
 68 69  2  0  0  0
 68155  1  0  0  0
 69 70  1  0  0  0
 70 71  2  0  0  0
 70156  1  0  0  0
 71157  1  0  0  0
 72 73  1  0  0  0
 72158  1  0  0  0
 73 75  1  0  0  0
 73 74  2  0  0  0
 75 80  1  0  0  0
 75 76  1  0  0  0
 75159  1  0  0  0
 76 77  1  0  0  0
 76160  1  0  0  0
 76161  1  0  0  0
 77 79  1  0  0  0
 77 78  2  0  0  0
 79162  1  0  0  0
 79163  1  0  0  0
 80 81  1  0  0  0
 80164  1  0  0  0
 81 83  1  0  0  0
 81 82  2  0  0  0
 83 92  1  0  0  0
 83 84  1  0  0  0
 83165  1  0  0  0
 84 85  1  0  0  0
 84166  1  0  0  0
 84167  1  0  0  0
 85 86  2  0  0  0
 85 90  1  0  0  0
 86 87  1  0  0  0
 86168  1  0  0  0
 87 88  2  0  0  0
 87169  1  0  0  0
 88 89  1  0  0  0
 88 91  1  0  0  0
 89 90  2  0  0  0
 89170  1  0  0  0
 90171  1  0  0  0
 91172  1  0  0  0
 92173  1  0  0  0
 92174  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2151652

>  <PubChem CID>
71451197

>  <Formula>
C60H82N18O14

>  <Molecular Weight>
1279.428000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

>  <XlogP>
-2.6

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=NC)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)C(CC2=CC=CC=C2)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC3=CC=NC=C3)NC(=O)C(CC(=O)N)NC(=O)C(CC4=CC=C(C=C4)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=NC)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)NNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=NC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC4=CC=C(C=C4)O)N

>  <InChI Std. ID>
InChI=1S/C60H82N18O14/c1-33(2)25-42(53(86)69-40(15-10-22-68-59(65)66-3)52(85)70-41(50(64)83)27-34-11-6-4-7-12-34)76-60(92)78-77-58(91)44(28-35-13-8-5-9-14-35)73-57(90)47(32-79)75-56(89)46(31-49(63)82)74-54(87)43(29-37-20-23-67-24-21-37)72-55(88)45(30-48(62)81)71-51(84)39(61)26-36-16-18-38(80)19-17-36/h4-9,11-14,16-21,23-24,33,39-47,79-80H,10,15,22,25-32,61H2,1-3H3,(H2,62,81)(H2,63,82)(H2,64,83)(H,69,86)(H,70,85)(H,71,84)(H,72,88)(H,73,90)(H,74,87)(H,75,89)(H,77,91)(H3,65,66,68)(H2,76,78,92)/t39-,40+,41+,42+,43+,44+,45+,46+,47+/m1/s1

>  <InChI Key>
ZFZUZPTXXFNAJK-OBCLEYQXSA-N

