
 BDBM85229

146150  0  0  0  0  0  0  0  0999 V2000
    2.8098   -5.4670    2.0848 C   0  0  0  0  0
    3.7859   -6.6173    1.8694 C   0  0  0  0  0
    4.6063   -6.5421    0.5534 C   0  0  0  0  0
    5.2194   -5.1345    0.3842 C   0  0  0  0  0
    4.5324   -4.2525   -0.1556 O   0  0  0  0  0
    6.3396   -4.6718    1.0045 N   0  0  0  0  0
    7.7288   -5.1787    0.9316 C   0  0  0  0  0
    8.0182   -6.5261    1.5944 C   0  0  0  0  0
    9.4343   -6.6240    2.1159 C   0  0  0  0  0
    9.7807   -6.0312    3.3380 C   0  0  0  0  0
   11.0907   -6.1034    3.8093 C   0  0  0  0  0
   12.0629   -6.7729    3.0684 C   0  0  0  0  0
   11.7271   -7.3701    1.8553 C   0  0  0  0  0
   10.4183   -7.2954    1.3781 C   0  0  0  0  0
    8.1096   -5.1542   -0.5565 C   0  0  0  0  0
    7.7136   -6.0446   -1.3190 O   0  0  0  0  0
    8.7240   -4.0769   -1.1269 N   0  0  0  0  0
    9.3416   -2.8551   -0.5702 C   0  0  0  0  0
    8.4188   -1.9658    0.2713 C   0  0  0  0  0
    9.1093   -0.2972    0.5650 S   0  0  0  0  0
   10.6409   -3.2255    0.1559 C   0  0  0  0  0
   10.7193   -3.3912    1.3676 O   0  0  0  0  0
   11.7209   -3.4529   -0.6504 N   0  0  0  0  0
    5.5016   -7.6988    0.5066 N   0  0  0  0  0
    5.7268   -8.6529   -0.4411 C   0  0  0  0  0
    6.4934   -9.5755   -0.1566 O   0  0  0  0  0
    4.9729   -8.6472   -1.7882 C   0  0  0  0  0
    3.4732   -8.9076   -1.5268 C   0  0  0  0  0
    3.0518  -10.3754   -1.7164 C   0  0  0  0  0
    3.4597  -11.2860   -0.5556 C   0  0  0  0  0
    2.9495  -12.7116   -0.7748 C   0  0  0  0  0
    3.3233  -13.5624    0.3469 N   0  0  0  0  0
    5.2697   -7.3843   -2.4872 N   0  0  0  0  0
    5.3914   -7.1045   -3.8169 C   0  0  0  0  0
    6.0326   -6.0916   -4.1221 O   0  0  0  0  0
    4.8693   -8.0134   -4.9480 C   0  0  0  0  0
    5.9385   -9.0603   -5.3142 C   0  0  0  0  0
    5.5390   -9.8738   -6.5130 C   0  0  0  0  0
    5.0840  -11.1768   -6.5032 C   0  0  0  0  0
    4.7730  -11.5374   -7.7886 N   0  0  0  0  0
    5.0218  -10.4891   -8.6454 C   0  0  0  0  0
    4.8441  -10.4015  -10.0319 C   0  0  0  0  0
    5.1867   -9.1976  -10.6548 C   0  0  0  0  0
    5.6892   -8.1284   -9.9168 C   0  0  0  0  0
    5.8593   -8.2334   -8.5308 C   0  0  0  0  0
    5.5169   -9.4366   -7.8781 C   0  0  0  0  0
    3.5832   -8.6325   -4.6503 N   0  0  0  0  0
    2.2975   -8.2428   -4.7515 C   0  0  0  0  0
    1.4831   -9.0639   -4.3000 O   0  0  0  0  0
    1.7531   -6.9764   -5.4574 C   0  0  0  0  0
    2.7283   -5.8705   -5.8508 C   0  0  0  0  0
    2.0475   -4.5458   -6.1198 C   0  0  0  0  0
    1.8893   -3.6131   -5.0835 C   0  0  0  0  0
    1.2923   -2.3775   -5.3326 C   0  0  0  0  0
    0.8474   -2.0736   -6.6124 C   0  0  0  0  0
    0.9815   -2.9909   -7.6495 C   0  0  0  0  0
    1.5806   -4.2277   -7.4024 C   0  0  0  0  0
    0.2843   -0.8489   -6.8150 O   0  0  0  0  0
    1.0305   -7.5078   -6.6218 N   0  0  0  0  0
   -0.1906   -8.1142   -6.6334 C   0  0  0  0  0
   -0.3335   -9.0177   -7.4699 O   0  0  0  0  0
   -1.4138   -7.6220   -5.8225 C   0  0  0  0  0
   -1.3111   -7.6577   -4.2932 C   0  0  0  0  0
   -2.6576   -7.5207   -3.6102 C   0  0  0  0  0
   -3.5169   -8.6231   -3.5043 C   0  0  0  0  0
   -4.7635   -8.4895   -2.8912 C   0  0  0  0  0
   -5.1590   -7.2586   -2.3707 C   0  0  0  0  0
   -4.3102   -6.1577   -2.4670 C   0  0  0  0  0
   -3.0668   -6.2859   -3.0874 C   0  0  0  0  0
   -1.7608   -6.2971   -6.3454 N   0  0  0  0  0
   -2.5967   -5.9677   -7.3726 C   0  0  0  0  0
   -2.4731   -4.8348   -7.8480 O   0  0  0  0  0
   -3.6993   -6.9173   -7.9009 C   0  0  0  0  0
   -3.1424   -8.1383   -8.6455 C   0  0  0  0  0
   -4.3988   -8.9578   -9.6877 S   0  0  0  0  0
   -4.6682   -7.2483   -6.8264 N   0  0  0  0  0
    4.6730   -6.7134    2.9910 O   0  0  0  0  0
    2.1892   -5.6607    2.9667 H   0  0  0  0  0
    2.1489   -5.3379    1.2223 H   0  0  0  0  0
    3.3323   -4.5263    2.2847 H   0  0  0  0  0
    3.2125   -7.5533    1.8557 H   0  0  0  0  0
    3.9069   -6.6255   -0.2835 H   0  0  0  0  0
    6.3207   -3.6679    0.8830 H   0  0  0  0  0
    8.3118   -4.4262    1.4615 H   0  0  0  0  0
    7.8852   -7.3530    0.8943 H   0  0  0  0  0
    7.3428   -6.6911    2.4409 H   0  0  0  0  0
    9.0344   -5.4998    3.9242 H   0  0  0  0  0
   11.3534   -5.6298    4.7506 H   0  0  0  0  0
   13.0833   -6.8258    3.4376 H   0  0  0  0  0
   12.4842   -7.8966    1.2805 H   0  0  0  0  0
   10.1701   -7.7709    0.4307 H   0  0  0  0  0
    8.8503   -4.2265   -2.1228 H   0  0  0  0  0
    9.6250   -2.2805   -1.4637 H   0  0  0  0  0
    8.2188   -2.3837    1.2589 H   0  0  0  0  0
    7.4571   -1.8359   -0.2367 H   0  0  0  0  0
    9.2841    0.0506   -0.7171 H   0  0  0  0  0
   11.7294   -3.2749   -1.6465 H   0  0  0  0  0
   12.5937   -3.7032   -0.1988 H   0  0  0  0  0
    5.9402   -7.9207    1.3938 H   0  0  0  0  0
    5.3957   -9.4482   -2.4016 H   0  0  0  0  0
    2.8672   -8.2754   -2.1795 H   0  0  0  0  0
    3.1766   -8.6237   -0.5118 H   0  0  0  0  0
    3.4575  -10.7791   -2.6491 H   0  0  0  0  0
    1.9591  -10.4031   -1.8103 H   0  0  0  0  0
    3.0554  -10.8856    0.3820 H   0  0  0  0  0
    4.5503  -11.3048   -0.4607 H   0  0  0  0  0
    3.3786  -13.1251   -1.6941 H   0  0  0  0  0
    1.8594  -12.7143   -0.8852 H   0  0  0  0  0
    2.9476  -14.4989    0.2053 H   0  0  0  0  0
    2.9018  -13.2110    1.2052 H   0  0  0  0  0
    5.8720   -6.7387   -1.9711 H   0  0  0  0  0
    4.7247   -7.3748   -5.8189 H   0  0  0  0  0
    6.1237   -9.7356   -4.4703 H   0  0  0  0  0
    6.8950   -8.5624   -5.5202 H   0  0  0  0  0
    4.9413  -11.8808   -5.6928 H   0  0  0  0  0
    4.4074  -12.4330   -8.0730 H   0  0  0  0  0
    4.4544  -11.2338  -10.6089 H   0  0  0  0  0
    5.0622   -9.0981  -11.7295 H   0  0  0  0  0
    5.9553   -7.2030  -10.4218 H   0  0  0  0  0
    6.2581   -7.3925   -7.9711 H   0  0  0  0  0
    3.6384   -9.5683   -4.2723 H   0  0  0  0  0
    1.0389   -6.5411   -4.7615 H   0  0  0  0  0
    3.3014   -6.1483   -6.7438 H   0  0  0  0  0
    3.4468   -5.6977   -5.0451 H   0  0  0  0  0
    2.2488   -3.8293   -4.0795 H   0  0  0  0  0
    1.1833   -1.6493   -4.5335 H   0  0  0  0  0
    0.6323   -2.7611   -8.6526 H   0  0  0  0  0
    1.6889   -4.9347   -8.2218 H   0  0  0  0  0
   -0.0231   -0.8025   -7.7354 H   0  0  0  0  0
    1.6300   -7.9847   -7.2891 H   0  0  0  0  0
   -2.2157   -8.3154   -6.0861 H   0  0  0  0  0
   -0.6717   -6.8619   -3.9063 H   0  0  0  0  0
   -0.8694   -8.6047   -3.9660 H   0  0  0  0  0
   -3.2242   -9.5930   -3.9008 H   0  0  0  0  0
   -5.4283   -9.3473   -2.8187 H   0  0  0  0  0
   -6.1286   -7.1574   -1.8903 H   0  0  0  0  0
   -4.6172   -5.1984   -2.0589 H   0  0  0  0  0
   -2.4211   -5.4135   -3.1582 H   0  0  0  0  0
   -1.0823   -5.5596   -6.1842 H   0  0  0  0  0
   -4.2574   -6.3149   -8.6324 H   0  0  0  0  0
   -2.7901   -8.9094   -7.9606 H   0  0  0  0  0
   -2.3021   -7.8476   -9.2852 H   0  0  0  0  0
   -5.1868   -9.3327   -8.6676 H   0  0  0  0  0
   -4.1713   -7.5142   -5.9765 H   0  0  0  0  0
   -5.1553   -6.3869   -6.5680 H   0  0  0  0  0
    4.1283   -6.7463    3.7978 H   0  0  0  0  0
  1  2  1  0  0  0
  1 78  1  0  0  0
  1 79  1  0  0  0
  1 80  1  0  0  0
  2 77  1  0  0  0
  2  3  1  0  0  0
  2 81  1  0  0  0
  3 24  1  0  0  0
  3  4  1  0  0  0
  3 82  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 83  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 84  1  0  0  0
  8  9  1  0  0  0
  8 85  1  0  0  0
  8 86  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 87  1  0  0  0
 11 12  2  0  0  0
 11 88  1  0  0  0
 12 13  1  0  0  0
 12 89  1  0  0  0
 13 14  2  0  0  0
 13 90  1  0  0  0
 14 91  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 92  1  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 18 93  1  0  0  0
 19 20  1  0  0  0
 19 94  1  0  0  0
 19 95  1  0  0  0
 20 96  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 97  1  0  0  0
 23 98  1  0  0  0
 24 25  1  0  0  0
 24 99  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 33  1  0  0  0
 27 28  1  0  0  0
 27100  1  0  0  0
 28 29  1  0  0  0
 28101  1  0  0  0
 28102  1  0  0  0
 29 30  1  0  0  0
 29103  1  0  0  0
 29104  1  0  0  0
 30 31  1  0  0  0
 30105  1  0  0  0
 30106  1  0  0  0
 31 32  1  0  0  0
 31107  1  0  0  0
 31108  1  0  0  0
 32109  1  0  0  0
 32110  1  0  0  0
 33 34  1  0  0  0
 33111  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 47  1  0  0  0
 36 37  1  0  0  0
 36112  1  0  0  0
 37 38  1  0  0  0
 37113  1  0  0  0
 37114  1  0  0  0
 38 46  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39115  1  0  0  0
 40 41  1  0  0  0
 40116  1  0  0  0
 41 46  1  0  0  0
 41 42  2  0  0  0
 42 43  1  0  0  0
 42117  1  0  0  0
 43 44  2  0  0  0
 43118  1  0  0  0
 44 45  1  0  0  0
 44119  1  0  0  0
 45 46  2  0  0  0
 45120  1  0  0  0
 47 48  1  0  0  0
 47121  1  0  0  0
 48 50  1  0  0  0
 48 49  2  0  0  0
 50 59  1  0  0  0
 50 51  1  0  0  0
 50122  1  0  0  0
 51 52  1  0  0  0
 51123  1  0  0  0
 51124  1  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53125  1  0  0  0
 54 55  2  0  0  0
 54126  1  0  0  0
 55 56  1  0  0  0
 55 58  1  0  0  0
 56 57  2  0  0  0
 56127  1  0  0  0
 57128  1  0  0  0
 58129  1  0  0  0
 59 60  1  0  0  0
 59130  1  0  0  0
 60 62  1  0  0  0
 60 61  2  0  0  0
 62 70  1  0  0  0
 62 63  1  0  0  0
 62131  1  0  0  0
 63 64  1  0  0  0
 63132  1  0  0  0
 63133  1  0  0  0
 64 65  2  0  0  0
 64 69  1  0  0  0
 65 66  1  0  0  0
 65134  1  0  0  0
 66 67  2  0  0  0
 66135  1  0  0  0
 67 68  1  0  0  0
 67136  1  0  0  0
 68 69  2  0  0  0
 68137  1  0  0  0
 69138  1  0  0  0
 70 71  1  0  0  0
 70139  1  0  0  0
 71 73  1  0  0  0
 71 72  2  0  0  0
 73 76  1  0  0  0
 73 74  1  0  0  0
 73140  1  0  0  0
 74 75  1  0  0  0
 74141  1  0  0  0
 74142  1  0  0  0
 75143  1  0  0  0
 76144  1  0  0  0
 76145  1  0  0  0
 77146  1  0  0  0
M  END

>  <Chemical Name>
BDBM85229

>  <PubChem CID>
57340026

>  <Formula>
C54H69N11O10S2

>  <Molecular Weight>
1096.333000

>  <IUPAC Name>
(2S)-6-amino-N-[(2R)-1-[[1-[(1-amino-1-oxo-3-sulfanylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CS)N)O

>  <Isomeric SMILES>
CC([C@H](C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CS)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)C(CS)N)O

>  <InChI Std. ID>
InChI=1S/C54H69N11O10S2/c1-31(66)46(54(75)63-43(25-33-14-6-3-7-15-33)52(73)64-45(30-77)47(57)68)65-49(70)40(18-10-11-23-55)59-53(74)44(27-35-28-58-39-17-9-8-16-37(35)39)62-51(72)42(26-34-19-21-36(67)22-20-34)61-50(71)41(60-48(69)38(56)29-76)24-32-12-4-2-5-13-32/h2-9,12-17,19-22,28,31,38,40-46,58,66-67,76-77H,10-11,18,23-27,29-30,55-56H2,1H3,(H2,57,68)(H,59,74)(H,60,69)(H,61,71)(H,62,72)(H,63,75)(H,64,73)(H,65,70)/t31?,38?,40-,41?,42-,43?,44+,45?,46+/m0/s1

>  <InChI Key>
ZNQAYSWZHVDWDM-PEHJECIMSA-N

