
 CHEMBL327350

129132  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL327350

>  <PubChem CID>
44321081

>  <Formula>
C49H65N7O8

>  <Molecular Weight>
880.100000

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

>  <XlogP>
5.800

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
8

>  <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(CC3=CC=CC=C3)NC(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)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](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)C

>  <InChI Std. ID>
InChI=1S/C49H65N7O8/c1-8-30(5)42(47(61)54-41(49(63)64)27-35-28-50-37-23-17-16-22-36(35)37)56-48(62)43(31(6)9-2)55-46(60)40(26-34-20-14-11-15-21-34)53-44(58)38(24-29(3)4)52-45(59)39(51-32(7)57)25-33-18-12-10-13-19-33/h10-23,28-31,38-43,50H,8-9,24-27H2,1-7H3,(H,51,57)(H,52,59)(H,53,58)(H,54,61)(H,55,60)(H,56,62)(H,63,64)/t30-,31-,38-,39+,40-,41-,42-,43-/m0/s1

>  <InChI Key>
BQFWUVDRXODPBL-HZNXMSJUSA-N

