
 CHEMBL266571

126128  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL266571

>  <PubChem CID>
10440485

>  <Formula>
C41H67N11O7

>  <Molecular Weight>
826.057000

>  <IUPAC Name>
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-0.5

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC

>  <InChI Std. ID>
InChI=1S/C41H67N11O7/c1-24(2)21-31(39(58)59)50-37(56)33(41(3,4)5)51-35(54)30(22-25-23-47-27-14-8-7-13-26(25)27)49-36(55)32-17-12-20-52(32)38(57)29(15-9-10-18-42)48-34(53)28(45-6)16-11-19-46-40(43)44/h7-8,13-14,23-24,28-33,45,47H,9-12,15-22,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,46)/t28-,29-,30-,31-,32-,33+/m0/s1

>  <InChI Key>
CPFQZWHHAOAIFM-YTTLQHOZSA-N

