methyl 2-[[4-[[[4-[bis(azanyl)methylideneamino]phenyl]carbonyl-[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]amino]methyl]phenyl]carbonylamino]ethanoate

Systemtic Name: methyl 2-[[4-[[[4-[bis(azanyl)methylideneamino]phenyl]carbonyl-[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]amino]methyl]phenyl]carbonylamino]ethanoate Openeye Name: methyl 2-[[4-[[[1-[(E)-2-(4-chlorophenyl)vinyl]sulfonylpyrrolidin-3-yl]-(4-guanidinobenzoyl)amino]methyl]benzoyl]amino]acetate CAS Name: 2-[[[4-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-3-pyrrolidinyl]-[[4-(diaminomethylideneamino)phenyl]-oxomethyl]amino]methyl]phenyl]-oxomethyl]amino]acetic acid methyl ester IUPAC Name: methyl 2-[[4-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]benzoyl]amino]acetate Traditional Name: 2-[[4-[[[1-[(E)-2-(4-chlorophenyl)vinyl]sulfonylpyrrolidin-3-yl]-(4-guanidinobenzoyl)amino]methyl]benzoyl]amino]acetic acid methyl ester Formula: C31H33ClN6O6S MolecularWeight: 653.14832

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CNC(=O)C1=CC=C(C=C1)CN(C2CCN(C2)S(=O)(=O)C=CC3=CC=C(C=C3)Cl)C(=O)C4=CC=C(C=C4)N=C(N)N

Isomeric SMILES

COC(=O)CNC(=O)C1=CC=C(C=C1)CN(C2CCN(C2)S(=O)(=O)/C=C/C3=CC=C(C=C3)Cl)C(=O)C4=CC=C(C=C4)N=C(N)N

InChI

InChI=1S/C31H33ClN6O6S/c1-44-28(39)18-35-29(40)23-6-2-22(3-7-23)19-38(30(41)24-8-12-26(13-9-24)36-31(33)34)27-14-16-37(20-27)45(42,43)17-15-21-4-10-25(32)11-5-21/h2-13,15,17,27H,14,16,18-20H2,1H3,(H,35,40)(H4,33,34,36)/b17-15+