tert-butyl 2-[4-methylpentanoyl-[methylsulfonyl(phenyl)amino]amino]-3-(phenylcarbamoylamino)propanoate

Systemtic Name: tert-butyl 2-[4-methylpentanoyl-[methylsulfonyl(phenyl)amino]amino]-3-(phenylcarbamoylamino)propanoate Openeye Name: tert-butyl 2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-(phenylcarbamoylamino)propanoate CAS Name: 3-[[anilino(oxo)methyl]amino]-2-[(4-methyl-1-oxopentyl)-(N-methylsulfonylanilino)amino]propanoic acid tert-butyl ester IUPAC Name: tert-butyl 2-[4-methylpentanoyl-(N-methylsulfonylanilino)amino]-3-(phenylcarbamoylamino)propanoate Traditional Name: 2-[(N-mesylanilino)-(4-methylpentanoyl)amino]-3-(phenylcarbamoylamino)propionic acid tert-butyl ester Formula: C27H38N4O6S MolecularWeight: 546.67882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(=O)N(C(CNC(=O)NC1=CC=CC=C1)C(=O)OC(C)(C)C)N(C2=CC=CC=C2)S(=O)(=O)C

Isomeric SMILES

CC(C)CCC(=O)N(C(CNC(=O)NC1=CC=CC=C1)C(=O)OC(C)(C)C)N(C2=CC=CC=C2)S(=O)(=O)C

InChI

InChI=1S/C27H38N4O6S/c1-20(2)17-18-24(32)30(31(38(6,35)36)22-15-11-8-12-16-22)23(25(33)37-27(3,4)5)19-28-26(34)29-21-13-9-7-10-14-21/h7-16,20,23H,17-19H2,1-6H3,(H2,28,29,34)