
 CHEMBL267459

124126  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL267459

>  <PubChem CID>
44264233

>  <Formula>
C40H67N11O6

>  <Molecular Weight>
798.047000

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

>  <XlogP>
-0.7

>  <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)NCC(CCCN=C(N)N)N

>  <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[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C40H67N11O6/c1-24(2)20-31(38(56)57)49-36(54)33(40(3,4)5)50-34(52)30(21-25-22-46-28-14-7-6-13-27(25)28)48-35(53)32-16-11-19-51(32)37(55)29(15-8-9-17-41)47-23-26(42)12-10-18-45-39(43)44/h6-7,13-14,22,24,26,29-33,46-47H,8-12,15-21,23,41-42H2,1-5H3,(H,48,53)(H,49,54)(H,50,52)(H,56,57)(H4,43,44,45)/t26-,29-,30-,31-,32+,33+/m0/s1

>  <InChI Key>
BDDQPVXNVCKAQG-UAKSOMLXSA-N

