
 CHEMBL6508

119120  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL6508

>  <PubChem CID>
44264231

>  <Formula>
C38H66N8O7

>  <Molecular Weight>
746.995000

>  <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-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-0.3

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C)CC(C(=O)O)NC(=O)C(C(C)(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=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=CC=C(C=C1)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C38H66N8O7/c1-24(2)21-30(37(52)53)44-35(50)32(38(3,4)5)45-33(48)29(22-25-14-16-27(47)17-15-25)43-34(49)31-13-10-20-46(31)36(51)28(12-7-9-19-40)42-23-26(41)11-6-8-18-39/h14-17,24,26,28-32,42,47H,6-13,18-23,39-41H2,1-5H3,(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t26-,28-,29-,30-,31+,32+/m0/s1

>  <InChI Key>
GPDCLTFREWTNBN-ZCLHSLMCSA-N

