
 CHEMBL81919

103105  0  0  0  0  0  0  0  0999 V2000
    4.1682   -2.1077   -0.6071 C   0  0  0  0  0
    4.3761   -1.3464   -1.9212 C   0  0  0  0  0
    3.1669   -1.5968   -2.8241 C   0  0  0  0  0
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    5.0012    0.2257   -5.0717 N   0  0  0  0  0
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    7.3283   -0.1501   -5.6881 C   0  0  0  0  0
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    5.6363    2.3076   -2.2002 N   0  0  0  0  0
    6.8742    2.7258   -1.7789 C   0  0  0  0  0
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   11.8355    8.3237    2.9385 N   0  0  0  0  0
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    7.5660   -2.8555   -6.1891 H   0  0  0  0  0
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    8.6712    3.8622   -0.1210 H   0  0  0  0  0
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   12.9353    3.2958   -0.7139 H   0  0  0  0  0
   15.2894    3.3443    0.0236 H   0  0  0  0  0
   16.6200    5.4278   -0.1697 H   0  0  0  0  0
   15.5823    7.4763   -1.1075 H   0  0  0  0  0
   13.2386    7.4453   -1.8649 H   0  0  0  0  0
    9.3267    8.4172   -1.0501 H   0  0  0  0  0
   10.7716    7.9781   -1.9961 H   0  0  0  0  0
   10.9295    9.0557   -0.6261 H   0  0  0  0  0
   11.0398    9.2875    1.2985 H   0  0  0  0  0
    9.5652    9.7292    3.3148 H   0  0  0  0  0
    9.1498    8.0424    3.3908 H   0  0  0  0  0
    7.4403    7.1134    1.9332 H   0  0  0  0  0
    5.5442    7.5562    0.4166 H   0  0  0  0  0
    5.2741    9.7885   -0.6275 H   0  0  0  0  0
    6.9154   11.5859   -0.1550 H   0  0  0  0  0
    8.8208   11.1651    1.3613 H   0  0  0  0  0
   12.0600    7.3693    3.2074 H   0  0  0  0  0
   13.1684    8.1872    5.2154 H   0  0  0  0  0
   14.6782    8.6303    2.7296 H   0  0  0  0  0
   15.0740    7.5524    4.0593 H   0  0  0  0  0
   16.7012    9.0126    4.7862 H   0  0  0  0  0
   16.3067   10.1049    3.4235 H   0  0  0  0  0
   13.2878   10.6816    5.9135 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL81919

>  <PubChem CID>
44318050

>  <Formula>
C37H51N7O7S

>  <Molecular Weight>
737.917000

>  <IUPAC Name>
(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]-5-oxopyrrolidine-2-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C3CCC(=O)N3

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCC(=O)N3

>  <InChI Std. ID>
InChI=1S/C37H51N7O7S/c1-23(2)19-28(35(49)42-26(33(38)47)17-18-52-4)41-32(46)22-39-36(50)30(21-25-13-9-6-10-14-25)44(3)37(51)29(20-24-11-7-5-8-12-24)43-34(48)27-15-16-31(45)40-27/h5-14,23,26-30H,15-22H2,1-4H3,(H2,38,47)(H,39,50)(H,40,45)(H,41,46)(H,42,49)(H,43,48)/t26-,27-,28-,29-,30-/m0/s1

>  <InChI Key>
YZYVIMIKWFNJRA-IIZANFQQSA-N

