4-[[2-azanyl-3-[4-ethanoylsulfanyl-1-(phenylmethyl)sulfonyl-pyrrolidin-2-yl]-2-methyl-3-oxidanylidene-propanoyl]-methyl-amino]benzoic acid

Systemtic Name: 4-[[2-azanyl-3-[4-ethanoylsulfanyl-1-(phenylmethyl)sulfonyl-pyrrolidin-2-yl]-2-methyl-3-oxidanylidene-propanoyl]-methyl-amino]benzoic acid Openeye Name: 4-[[3-(4-acetylsulfanyl-1-benzylsulfonyl-pyrrolidin-2-yl)-2-amino-2-methyl-3-oxo-propanoyl]-methyl-amino]benzoic acid CAS Name: 4-[[3-[4-(acetylthio)-1-(phenylmethyl)sulfonyl-2-pyrrolidinyl]-2-amino-2-methyl-1,3-dioxopropyl]-methylamino]benzoic acid IUPAC Name: 4-[[3-(4-acetylsulfanyl-1-benzylsulfonylpyrrolidin-2-yl)-2-amino-2-methyl-3-oxopropanoyl]-methylamino]benzoic acid Traditional Name: 4-[[3-[4-(acetylthio)-1-benzylsulfonyl-pyrrolidin-2-yl]-2-amino-3-keto-2-methyl-propanoyl]-methyl-amino]benzoic acid Formula: C25H29N3O7S2 MolecularWeight: 547.64366

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC(N(C1)S(=O)(=O)CC2=CC=CC=C2)C(=O)C(C)(C(=O)N(C)C3=CC=C(C=C3)C(=O)O)N

Isomeric SMILES

CC(=O)SC1CC(N(C1)S(=O)(=O)CC2=CC=CC=C2)C(=O)C(C)(C(=O)N(C)C3=CC=C(C=C3)C(=O)O)N

InChI

InChI=1S/C25H29N3O7S2/c1-16(29)36-20-13-21(28(14-20)37(34,35)15-17-7-5-4-6-8-17)22(30)25(2,26)24(33)27(3)19-11-9-18(10-12-19)23(31)32/h4-12,20-21H,13-15,26H2,1-3H3,(H,31,32)