
 CHEMBL254770

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

>  <Chemical Name>
CHEMBL254770

>  <PubChem CID>
44447865

>  <Formula>
C38H64N8O8

>  <Molecular Weight>
760.978000

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

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
11

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

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

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

>  <InChI Key>
OUUOBYJEZVVMSL-KECVWQCXSA-N

