
 CHEMBL269601

122124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL269601

>  <PubChem CID>
44264232

>  <Formula>
C40H67N9O6

>  <Molecular Weight>
770.033000

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

>  <XlogP>
0.2

>  <Hydrogen Bond Donors>
9

>  <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(CCCCN)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](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C40H67N9O6/c1-25(2)21-32(39(54)55)47-37(52)34(40(3,4)5)48-35(50)31(22-26-23-44-29-15-7-6-14-28(26)29)46-36(51)33-17-12-20-49(33)38(53)30(16-9-11-19-42)45-24-27(43)13-8-10-18-41/h6-7,14-15,23,25,27,30-34,44-45H,8-13,16-22,24,41-43H2,1-5H3,(H,46,51)(H,47,52)(H,48,50)(H,54,55)/t27-,30-,31-,32-,33+,34+/m0/s1

>  <InChI Key>
CANBGLXQLKQPHM-RYNZSIQFSA-N

