
 CHEMBL2369509

118119  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2369509

>  <PubChem CID>
73346899

>  <Formula>
C38H64N8O8

>  <Molecular Weight>
760.978000

>  <IUPAC Name>
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid

>  <XlogP>
-0.8

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)N(CC(=O)NC(CC(C)C)C(=O)O)C(=O)C(CC1=CC=C(C=C1)O)NC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)C(CCCCN)N

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

>  <InChI Std. ID>
InChI=1S/C38H64N8O8/c1-5-25(4)46(23-33(48)42-31(38(53)54)21-24(2)3)37(52)30(22-26-14-16-27(47)17-15-26)44-35(50)32-13-10-20-45(32)36(51)29(12-7-9-19-40)43-34(49)28(41)11-6-8-18-39/h14-17,24-25,28-32,47H,5-13,18-23,39-41H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,53,54)/t25-,28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
KNEWTNBHAKVQEX-YBEDAUBBSA-N

