(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-3-phenyl-2-(pyrrolidin-1-ylcarbonylamino)propanoyl]amino]hexanoic acid

Systemtic Name: (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-3-phenyl-2-(pyrrolidin-1-ylcarbonylamino)propanoyl]amino]hexanoic acid Openeye Name: (2S)-2-[isobutyl(p-tolylsulfonyl)amino]-6-[[(2S)-3-phenyl-2-(pyrrolidine-1-carbonylamino)propanoyl]amino]hexanoic acid CAS Name: (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-1-oxo-2-[[oxo(1-pyrrolidinyl)methyl]amino]-3-phenylpropyl]amino]hexanoic acid IUPAC Name: (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-[[(2S)-3-phenyl-2-(pyrrolidine-1-carbonylamino)propanoyl]amino]hexanoic acid Traditional Name: (2S)-2-[isobutyl(tosyl)amino]-6-[[(2S)-3-phenyl-2-(pyrrolidine-1-carbonylamino)propanoyl]amino]hexanoic acid Formula: C31H44N4O6S MolecularWeight: 600.76926

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)C(CCCCNC(=O)C(CC2=CC=CC=C2)NC(=O)N3CCCC3)C(=O)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N3CCCC3)C(=O)O

InChI

InChI=1S/C31H44N4O6S/c1-23(2)22-35(42(40,41)26-16-14-24(3)15-17-26)28(30(37)38)13-7-8-18-32-29(36)27(21-25-11-5-4-6-12-25)33-31(39)34-19-9-10-20-34/h4-6,11-12,14-17,23,27-28H,7-10,13,18-22H2,1-3H3,(H,32,36)(H,33,39)(H,37,38)/t27-,28-/m0/s1