
 CHEMBL505906

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

>  <Chemical Name>
CHEMBL505906

>  <PubChem CID>
44572617

>  <Formula>
C39H66N10O8

>  <Molecular Weight>
803.019000

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

>  <XlogP>
-1.5

>  <Hydrogen Bond Donors>
10

>  <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(CCCN=C(N)N)NC(=O)CC(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](CCCN=C(N)N)NC(=O)C[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C39H66N10O8/c1-23(2)20-29(37(56)57)47-35(54)32(39(3,4)5)48-33(52)28(21-24-13-15-26(50)16-14-24)46-34(53)30-12-9-19-49(30)36(55)27(11-8-18-44-38(42)43)45-31(51)22-25(41)10-6-7-17-40/h13-16,23,25,27-30,32,50H,6-12,17-22,40-41H2,1-5H3,(H,45,51)(H,46,53)(H,47,54)(H,48,52)(H,56,57)(H4,42,43,44)/t25-,27-,28-,29-,30-,32+/m0/s1

>  <InChI Key>
CAKYHKUSXYIHGR-CCWZFZQHSA-N

