
 CHEMBL431218

130132  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL431218

>  <PubChem CID>
44320908

>  <Formula>
C46H68N8O8

>  <Molecular Weight>
861.098000

>  <IUPAC Name>
(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-6-aminohexanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(CC3=CC=CC=C3)NC(=O)C

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C46H68N8O8/c1-8-28(5)39(44(59)52-38(46(61)62)25-32-26-48-34-20-14-13-19-33(32)34)54-45(60)40(29(6)9-2)53-41(56)35(21-15-16-22-47)50-42(57)36(23-27(3)4)51-43(58)37(49-30(7)55)24-31-17-11-10-12-18-31/h10-14,17-20,26-29,35-40,48H,8-9,15-16,21-25,47H2,1-7H3,(H,49,55)(H,50,57)(H,51,58)(H,52,59)(H,53,56)(H,54,60)(H,61,62)/t28-,29-,35-,36-,37+,38-,39-,40-/m0/s1

>  <InChI Key>
DYCJTRVZUAXNDM-POHSHLOQSA-N

