
 CHEMBL3277498

135138  0  0  0  0  0  0  0  0999 V2000
    4.4896   -4.1534   -2.7993 C   0  0  0  0  0
    4.4085   -5.2882   -3.8143 C   0  0  0  0  0
    3.2909   -6.3200   -3.5375 C   0  0  0  0  0
    1.8645   -5.7673   -3.7145 C   0  0  0  0  0
    1.1113   -6.1621   -4.6056 O   0  0  0  0  0
    1.4707   -4.8284   -2.7965 N   0  0  0  0  0
    0.1935   -4.1089   -2.8915 C   0  0  0  0  0
    0.2025   -3.1653   -1.6728 C   0  0  0  0  0
    0.7395   -2.0568   -1.7232 O   0  0  0  0  0
   -0.1685   -3.6433   -0.4473 N   0  0  0  0  0
   -1.0212   -4.8074   -0.1468 C   0  0  0  0  0
   -0.2019   -6.0954    0.0136 C   0  0  0  0  0
   -1.1846   -7.6432    0.1344 S   0  0  0  0  0
   -2.4514   -7.5837   -1.4870 S   0  0  0  0  0
   -1.3961   -8.0416   -2.9110 C   0  0  0  0  0
   -0.8113   -9.4416   -2.7995 C   0  0  0  0  0
   -0.1280   -9.8537   -4.0876 C   0  0  0  0  0
   -0.0561   -9.1536   -5.0905 O   0  0  0  0  0
    0.4160  -11.1122   -4.0381 N   0  0  0  0  0
    1.0107  -11.7689   -5.2134 C   0  0  0  0  0
    2.5177  -11.4435   -5.3813 C   0  0  0  0  0
    3.3682  -12.2782   -5.6760 O   0  0  0  0  0
    2.8145  -10.0984   -5.3290 N   0  0  0  0  0
    4.1940   -9.5910   -5.3537 C   0  0  0  0  0
    4.2631   -8.4873   -4.2852 C   0  0  0  0  0
    5.0438   -8.5169   -3.3365 O   0  0  0  0  0
    3.3759   -7.4537   -4.4585 N   0  0  0  0  0
    4.5910   -9.0937   -6.7541 C   0  0  0  0  0
    6.0198   -8.6033   -6.8466 C   0  0  0  0  0
    7.0700   -9.4950   -7.0974 C   0  0  0  0  0
    8.3892   -9.0373   -7.1617 C   0  0  0  0  0
    8.6725   -7.6864   -6.9656 C   0  0  0  0  0
    7.6369   -6.7906   -6.7152 C   0  0  0  0  0
    6.3178   -7.2451   -6.6632 C   0  0  0  0  0
    0.6931  -13.2769   -5.2372 C   0  0  0  0  0
    1.1395  -14.0778   -4.0318 C   0  0  0  0  0
    2.3787  -14.7329   -4.0434 C   0  0  0  0  0
    2.8018  -15.4768   -2.9422 C   0  0  0  0  0
    1.9860  -15.5747   -1.8239 C   0  0  0  0  0
    0.7477  -14.9416   -1.7900 C   0  0  0  0  0
    0.3234  -14.1979   -2.8957 C   0  0  0  0  0
    2.4366  -16.3140   -0.7703 O   0  0  0  0  0
   -1.7484   -4.4547    1.1687 C   0  0  0  0  0
   -1.2370   -4.6678    2.2734 O   0  0  0  0  0
   -2.9187   -3.7327    1.0557 N   0  0  0  0  0
   -3.5757   -3.3178   -0.1730 C   0  0  0  0  0
   -4.8759   -2.6535    0.2711 C   0  0  0  0  0
   -4.9573   -2.8852    1.7820 C   0  0  0  0  0
   -3.5073   -3.0709    2.2109 C   0  0  0  0  0
   -2.7837   -1.7246    2.4730 C   0  0  0  0  0
   -1.8431   -1.3259    1.7868 O   0  0  0  0  0
   -3.2579   -1.0000    3.5537 N   0  0  0  0  0
   -2.6188    0.2729    3.9520 C   0  0  0  0  0
   -3.6713    1.1706    4.6266 C   0  0  0  0  0
   -3.2218    2.5810    5.0328 C   0  0  0  0  0
   -2.7507    3.4629    3.8759 C   0  0  0  0  0
   -2.2496    4.7267    4.4095 N   0  0  0  0  0
   -3.0109    5.7410    4.5403 C   0  0  0  0  0
   -4.3248    5.8917    4.2683 N   0  0  0  0  0
   -2.5085    6.8929    5.0344 N   0  0  0  0  0
   -1.3795    0.0339    4.8586 C   0  0  0  0  0
   -0.6039    0.9356    5.1667 O   0  0  0  0  0
   -1.2280   -1.2504    5.3306 N   0  0  0  0  0
   -0.1762   -1.6080    6.2584 C   0  0  0  0  0
   -0.6786   -1.6328    7.7036 C   0  0  0  0  0
   -1.7743   -1.2206    8.0705 O   0  0  0  0  0
    0.1912   -2.1887    8.6002 N   0  0  0  0  0
    0.1112   -3.2998   -4.1918 C   0  0  0  0  0
   -1.2454   -2.6693   -4.3457 C   0  0  0  0  0
   -2.1865   -2.8526   -3.5726 O   0  0  0  0  0
   -1.3782   -1.8851   -5.4514 N   0  0  0  0  0
    4.2569   -4.7168   -5.1188 O   0  0  0  0  0
    3.6988   -3.4128   -2.9563 H   0  0  0  0  0
    5.4303   -3.6064   -2.9260 H   0  0  0  0  0
    4.4480   -4.5249   -1.7713 H   0  0  0  0  0
    5.3718   -5.8121   -3.8083 H   0  0  0  0  0
    3.3838   -6.7119   -2.5170 H   0  0  0  0  0
    2.0890   -4.5707   -2.0366 H   0  0  0  0  0
   -0.6180   -4.8383   -2.8378 H   0  0  0  0  0
   -0.1092   -2.9252    0.2757 H   0  0  0  0  0
   -1.7290   -4.9049   -0.9679 H   0  0  0  0  0
    0.4848   -6.2324   -0.8241 H   0  0  0  0  0
    0.4287   -6.0472    0.9092 H   0  0  0  0  0
   -0.6050   -7.2957   -3.0110 H   0  0  0  0  0
   -2.0241   -7.9588   -3.8051 H   0  0  0  0  0
   -1.6050  -10.1716   -2.5984 H   0  0  0  0  0
   -0.0729   -9.4940   -1.9928 H   0  0  0  0  0
    0.6184  -11.5188   -3.1322 H   0  0  0  0  0
    0.5325  -11.3374   -6.1040 H   0  0  0  0  0
    2.0382   -9.4418   -5.2589 H   0  0  0  0  0
    4.8689  -10.3960   -5.0389 H   0  0  0  0  0
    2.7945   -7.3918   -5.2898 H   0  0  0  0  0
    3.9170   -8.2954   -7.0912 H   0  0  0  0  0
    4.4532   -9.9039   -7.4834 H   0  0  0  0  0
    6.8699  -10.5544   -7.2470 H   0  0  0  0  0
    9.1969   -9.7359   -7.3614 H   0  0  0  0  0
    9.6997   -7.3340   -7.0084 H   0  0  0  0  0
    7.8557   -5.7376   -6.5606 H   0  0  0  0  0
    5.5210   -6.5306   -6.4768 H   0  0  0  0  0
    1.1186  -13.7287   -6.1426 H   0  0  0  0  0
   -0.3945  -13.4028   -5.3353 H   0  0  0  0  0
    3.0288  -14.6709   -4.9144 H   0  0  0  0  0
    3.7653  -15.9778   -2.9625 H   0  0  0  0  0
    0.1019  -15.0219   -0.9216 H   0  0  0  0  0
   -0.6545  -13.7222   -2.8672 H   0  0  0  0  0
    1.7654  -16.3096   -0.0740 H   0  0  0  0  0
   -2.9301   -2.6077   -0.7001 H   0  0  0  0  0
   -3.7559   -4.1836   -0.8140 H   0  0  0  0  0
   -4.8498   -1.5818    0.0460 H   0  0  0  0  0
   -5.7394   -3.0793   -0.2476 H   0  0  0  0  0
   -5.4792   -2.0720    2.2930 H   0  0  0  0  0
   -5.5130   -3.8131    1.9678 H   0  0  0  0  0
   -3.4131   -3.6922    3.1079 H   0  0  0  0  0
   -3.9447   -1.4090    4.1754 H   0  0  0  0  0
   -2.2486    0.7495    3.0379 H   0  0  0  0  0
   -4.0469    0.6671    5.5268 H   0  0  0  0  0
   -4.5339    1.2671    3.9533 H   0  0  0  0  0
   -4.0700    3.0750    5.5250 H   0  0  0  0  0
   -2.4407    2.5208    5.7985 H   0  0  0  0  0
   -3.5481    3.6064    3.1379 H   0  0  0  0  0
   -1.9233    2.9842    3.3429 H   0  0  0  0  0
   -4.8211    5.0187    4.1492 H   0  0  0  0  0
   -4.7841    6.4792    4.9541 H   0  0  0  0  0
   -1.4981    6.8115    5.1094 H   0  0  0  0  0
   -2.7582    7.6958    4.4712 H   0  0  0  0  0
   -1.9590   -1.9203    5.1490 H   0  0  0  0  0
    0.6604   -0.9063    6.1860 H   0  0  0  0  0
    0.1663   -2.6111    5.9856 H   0  0  0  0  0
    1.1034   -2.5424    8.3439 H   0  0  0  0  0
   -0.0846   -2.2140    9.5734 H   0  0  0  0  0
    0.2597   -3.9389   -5.0626 H   0  0  0  0  0
    0.8772   -2.5188   -4.2258 H   0  0  0  0  0
   -0.6175   -1.7242   -6.1002 H   0  0  0  0  0
   -2.2636   -1.4266   -5.6193 H   0  0  0  0  0
    5.0201   -4.1305   -5.2683 H   0  0  0  0  0
  1  2  1  0  0  0
  1 73  1  0  0  0
  1 74  1  0  0  0
  1 75  1  0  0  0
  2 72  1  0  0  0
  2  3  1  0  0  0
  2 76  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 77  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 78  1  0  0  0
  7 68  1  0  0  0
  7  8  1  0  0  0
  7 79  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 80  1  0  0  0
 11 43  1  0  0  0
 11 12  1  0  0  0
 11 81  1  0  0  0
 12 13  1  0  0  0
 12 82  1  0  0  0
 12 83  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 84  1  0  0  0
 15 85  1  0  0  0
 16 17  1  0  0  0
 16 86  1  0  0  0
 16 87  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 88  1  0  0  0
 20 35  1  0  0  0
 20 21  1  0  0  0
 20 89  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 90  1  0  0  0
 24 28  1  0  0  0
 24 25  1  0  0  0
 24 91  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 27 92  1  0  0  0
 28 29  1  0  0  0
 28 93  1  0  0  0
 28 94  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 95  1  0  0  0
 31 32  2  0  0  0
 31 96  1  0  0  0
 32 33  1  0  0  0
 32 97  1  0  0  0
 33 34  2  0  0  0
 33 98  1  0  0  0
 34 99  1  0  0  0
 35 36  1  0  0  0
 35100  1  0  0  0
 35101  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37102  1  0  0  0
 38 39  2  0  0  0
 38103  1  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40104  1  0  0  0
 41105  1  0  0  0
 42106  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 49  1  0  0  0
 45 46  1  0  0  0
 46 47  1  0  0  0
 46107  1  0  0  0
 46108  1  0  0  0
 47 48  1  0  0  0
 47109  1  0  0  0
 47110  1  0  0  0
 48 49  1  0  0  0
 48111  1  0  0  0
 48112  1  0  0  0
 49 50  1  0  0  0
 49113  1  0  0  0
 50 52  1  0  0  0
 50 51  2  0  0  0
 52 53  1  0  0  0
 52114  1  0  0  0
 53 61  1  0  0  0
 53 54  1  0  0  0
 53115  1  0  0  0
 54 55  1  0  0  0
 54116  1  0  0  0
 54117  1  0  0  0
 55 56  1  0  0  0
 55118  1  0  0  0
 55119  1  0  0  0
 56 57  1  0  0  0
 56120  1  0  0  0
 56121  1  0  0  0
 57 58  2  0  0  0
 58 60  1  0  0  0
 58 59  1  0  0  0
 59122  1  0  0  0
 59123  1  0  0  0
 60124  1  0  0  0
 60125  1  0  0  0
 61 63  1  0  0  0
 61 62  2  0  0  0
 63 64  1  0  0  0
 63126  1  0  0  0
 64 65  1  0  0  0
 64127  1  0  0  0
 64128  1  0  0  0
 65 67  1  0  0  0
 65 66  2  0  0  0
 67129  1  0  0  0
 67130  1  0  0  0
 68 69  1  0  0  0
 68131  1  0  0  0
 68132  1  0  0  0
 69 71  1  0  0  0
 69 70  2  0  0  0
 71133  1  0  0  0
 71134  1  0  0  0
 72135  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3277498

>  <PubChem CID>
90679829

>  <Formula>
C45H63N13O12S2

>  <Molecular Weight>
1042.198000

>  <IUPAC Name>
(2S)-N-[(2R)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-13-benzyl-10-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
13

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NC(CSSCCC(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCCC4C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)O

>  <InChI Std. ID>
InChI=1S/C45H63N13O12S2/c1-24(59)37-43(69)55-31(21-34(46)61)40(66)56-32(44(70)58-17-6-10-33(58)42(68)53-28(9-5-16-50-45(48)49)38(64)51-22-35(47)62)23-72-71-18-15-36(63)52-29(20-26-11-13-27(60)14-12-26)39(65)54-30(41(67)57-37)19-25-7-3-2-4-8-25/h2-4,7-8,11-14,24,28-33,37,59-60H,5-6,9-10,15-23H2,1H3,(H2,46,61)(H2,47,62)(H,51,64)(H,52,63)(H,53,68)(H,54,65)(H,55,69)(H,56,66)(H,57,67)(H4,48,49,50)/t24-,28-,29+,30+,31+,32+,33+,37+/m1/s1

>  <InChI Key>
CLIPIZUAVXBONL-RGAODJHSSA-N

