
 CHEMBL1766945

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

>  <Chemical Name>
CHEMBL1766945

>  <PubChem CID>
52951477

>  <Formula>
C39H66N10O8

>  <Molecular Weight>
803.019000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-[2-(4-hydroxyphenyl)ethyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

>  <XlogP>
-1.4

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)CN(CCC1=CC=C(C=C1)O)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)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(CCC1=CC=C(C=C1)O)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)N

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

>  <InChI Key>
DKDNXCFLZGKEDL-KECVWQCXSA-N

