5-[[(2S)-2-[[(3R,4S)-4-[[3-(dipropylcarbamoyl)phenyl]methylamino]-3-oxidanyl-5-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-3-methyl-butanoyl]amino]cyclohexane-1,3-dicarboxylic acid

Systemtic Name: 5-[[(2S)-2-[[(3R,4S)-4-[[3-(dipropylcarbamoyl)phenyl]methylamino]-3-oxidanyl-5-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-3-methyl-butanoyl]amino]cyclohexane-1,3-dicarboxylic acid Openeye Name: 5-[[(2S)-2-[[(3R,4S)-4-[[3-(dipropylcarbamoyl)phenyl]methylamino]-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-3-methyl-butanoyl]amino]cyclohexane-1,3-dicarboxylic acid CAS Name: 5-[[(2S)-2-[[(3R,4S)-4-[[3-[(dipropylamino)-oxomethyl]phenyl]methylamino]-3-hydroxy-1-oxo-5-[3-(trifluoromethyl)phenyl]pentyl]amino]-3-methyl-1-oxobutyl]amino]cyclohexane-1,3-dicarboxylic acid IUPAC Name: 5-[[(2S)-2-[[(3R,4S)-4-[[3-(dipropylcarbamoyl)phenyl]methylamino]-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-3-methylbutanoyl]amino]cyclohexane-1,3-dicarboxylic acid Traditional Name: 5-[[(2S)-2-[[(3R,4S)-4-[[3-(dipropylcarbamoyl)benzyl]amino]-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pentanoyl]amino]-3-methyl-butanoyl]amino]cyclohexane-1,3-dicarboxylic acid Formula: C39H53F3N4O8 MolecularWeight: 762.85533

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCC)C(=O)C1=CC(=CC=C1)CNC(CC2=CC(=CC=C2)C(F)(F)F)C(CC(=O)NC(C(C)C)C(=O)NC3CC(CC(C3)C(=O)O)C(=O)O)O

Isomeric SMILES

CCCN(CCC)C(=O)C1=CC(=CC=C1)CN[C@@H](CC2=CC(=CC=C2)C(F)(F)F)[C@@H](CC(=O)N[C@@H](C(C)C)C(=O)NC3CC(CC(C3)C(=O)O)C(=O)O)O

InChI

InChI=1S/C39H53F3N4O8/c1-5-13-46(14-6-2)36(50)26-11-7-10-25(15-26)22-43-31(17-24-9-8-12-29(16-24)39(40,41)42)32(47)21-33(48)45-34(23(3)4)35(49)44-30-19-27(37(51)52)18-28(20-30)38(53)54/h7-12,15-16,23,27-28,30-32,34,43,47H,5-6,13-14,17-22H2,1-4H3,(H,44,49)(H,45,48)(H,51,52)(H,53,54)/t27?,28?,30?,31-,32+,34-/m0/s1