2-[[1-(3-methyl-2-sulfanyl-butanoyl)-3-(phenylmethyl)pyrrolidin-2-yl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 2-[[1-(3-methyl-2-sulfanyl-butanoyl)-3-(phenylmethyl)pyrrolidin-2-yl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 2-[[3-benzyl-1-(3-methyl-2-sulfanyl-butanoyl)pyrrolidine-2-carbonyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 2-[[[1-(2-mercapto-3-methyl-1-oxobutyl)-3-(phenylmethyl)-2-pyrrolidinyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 2-[[3-benzyl-1-(3-methyl-2-sulfanylbutanoyl)pyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 2-[[3-benzyl-1-(2-mercapto-3-methyl-butanoyl)prolyl]amino]-3-(3-pyridyl)propionic acid Formula: C25H31N3O4S MolecularWeight: 469.59634

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)N1CCC(C1C(=O)NC(CC2=CN=CC=C2)C(=O)O)CC3=CC=CC=C3)S

Isomeric SMILES

CC(C)C(C(=O)N1CCC(C1C(=O)NC(CC2=CN=CC=C2)C(=O)O)CC3=CC=CC=C3)S

InChI

InChI=1S/C25H31N3O4S/c1-16(2)22(33)24(30)28-12-10-19(13-17-7-4-3-5-8-17)21(28)23(29)27-20(25(31)32)14-18-9-6-11-26-15-18/h3-9,11,15-16,19-22,33H,10,12-14H2,1-2H3,(H,27,29)(H,31,32)