2-[[(3R)-1-[3,5-bis(chloranyl)phenyl]sulfonyl-3-methyl-pyrrolidin-2-yl]carbonylamino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid

Systemtic Name: 2-[[(3R)-1-[3,5-bis(chloranyl)phenyl]sulfonyl-3-methyl-pyrrolidin-2-yl]carbonylamino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid Openeye Name: 3-[4-[(tert-butoxycarbonylamino)methyl]phenyl]-2-[[(3R)-1-(3,5-dichlorophenyl)sulfonyl-3-methyl-pyrrolidine-2-carbonyl]amino]propanoic acid CAS Name: 2-[[[(3R)-1-(3,5-dichlorophenyl)sulfonyl-3-methyl-2-pyrrolidinyl]-oxomethyl]amino]-3-[4-[[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]phenyl]propanoic acid IUPAC Name: 2-[[(3R)-1-(3,5-dichlorophenyl)sulfonyl-3-methylpyrrolidine-2-carbonyl]amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid Traditional Name: 3-[4-[(tert-butoxycarbonylamino)methyl]phenyl]-2-[[(3R)-1-(3,5-dichlorophenyl)sulfonyl-3-methyl-prolyl]amino]propionic acid Formula: C27H33Cl2N3O7S MolecularWeight: 614.53782

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(C1C(=O)NC(CC2=CC=C(C=C2)CNC(=O)OC(C)(C)C)C(=O)O)S(=O)(=O)C3=CC(=CC(=C3)Cl)Cl

Isomeric SMILES

C[C@@H]1CCN(C1C(=O)NC(CC2=CC=C(C=C2)CNC(=O)OC(C)(C)C)C(=O)O)S(=O)(=O)C3=CC(=CC(=C3)Cl)Cl

InChI

InChI=1S/C27H33Cl2N3O7S/c1-16-9-10-32(40(37,38)21-13-19(28)12-20(29)14-21)23(16)24(33)31-22(25(34)35)11-17-5-7-18(8-6-17)15-30-26(36)39-27(2,3)4/h5-8,12-14,16,22-23H,9-11,15H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t16-,22?,23?/m1/s1