
 CHEMBL262048

110112  0  0  0  0  0  0  0  0999 V2000
    2.9399    8.8246    4.1550 C   0  0  0  0  0
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    9.8926    3.9388    3.1451 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL262048

>  <PubChem CID>
11765601

>  <Formula>
C39H57N7O6S

>  <Molecular Weight>
751.988000

>  <IUPAC Name>
(2R)-N-[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-[[(2S)-2-(5-aminopentanoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C1CCCN1C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC3=CC=CC=C3)NC(=O)CCCCN

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CCCCN

>  <InChI Std. ID>
InChI=1S/C39H57N7O6S/c1-26(2)23-30(36(49)43-29(35(41)48)19-22-53-3)44-38(51)33-17-12-21-46(33)39(52)32(25-28-15-8-5-9-16-28)45-37(50)31(24-27-13-6-4-7-14-27)42-34(47)18-10-11-20-40/h4-9,13-16,26,29-33H,10-12,17-25,40H2,1-3H3,(H2,41,48)(H,42,47)(H,43,49)(H,44,51)(H,45,50)/t29-,30-,31-,32-,33+/m0/s1

>  <InChI Key>
BWXRCFNZBHEVIO-PMUGGPHNSA-N

