
 CHEMBL3578006

127131  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3578006

>  <PubChem CID>
122178177

>  <Formula>
C49H61N9O8

>  <Molecular Weight>
904.082000

>  <IUPAC Name>
(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
10

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CC=CC5=CC=CC=C54)NC(=O)C(CCCCN)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC5=CC=CC=C54)NC(=O)[C@H](CCCCN)N

>  <InChI Std. ID>
InChI=1S/C49H61N9O8/c1-29(2)23-38(45(61)58-42(49(65)66)27-43(52)59)55-48(64)41(26-33-28-53-37-21-9-8-19-35(33)37)57-46(62)39(24-30-13-4-3-5-14-30)56-47(63)40(54-44(60)36(51)20-10-11-22-50)25-32-17-12-16-31-15-6-7-18-34(31)32/h3-9,12-19,21,28-29,36,38-42,53H,10-11,20,22-27,50-51H2,1-2H3,(H2,52,59)(H,54,60)(H,55,64)(H,56,63)(H,57,62)(H,58,61)(H,65,66)/t36-,38-,39-,40-,41+,42-/m0/s1

>  <InChI Key>
AVRCBPPRBIHPJB-ZWECOIPSSA-N

