
 CHEMBL337644

123124  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL337644

>  <PubChem CID>
44354075

>  <Formula>
C39H66N10O8

>  <Molecular Weight>
803.019000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-5-[[amino-[[(2S)-2,7-diaminoheptanoyl]amino]methylidene]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
12

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

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

>  <InChI Std. ID>
InChI=1S/C39H66N10O8/c1-5-24(4)32(36(54)46-30(38(56)57)21-23(2)3)47-34(52)29(22-25-14-16-26(50)17-15-25)45-35(53)31-13-10-20-49(31)37(55)28(42)12-9-19-44-39(43)48-33(51)27(41)11-7-6-8-18-40/h14-17,23-24,27-32,50H,5-13,18-22,40-42H2,1-4H3,(H,45,53)(H,46,54)(H,47,52)(H,56,57)(H3,43,44,48,51)/t24-,27-,28-,29-,30-,31-,32-/m0/s1

>  <InChI Key>
OKIJEOJBCCXHLH-VDXNIVNJSA-N

