(2S)-3-[4-[[3,5-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfanyl-pyrrolidin-2-yl]carbonylamino]propanoic acid

Systemtic Name: (2S)-3-[4-[[3,5-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfanyl-pyrrolidin-2-yl]carbonylamino]propanoic acid Openeye Name: (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfanyl-pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid CAS Name: (2S)-2-[[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-(cyclopentylthio)-2-pyrrolidinyl]-oxomethyl]amino]-3-[4-[[(3,5-dichloro-4-pyridinyl)-oxomethyl]amino]phenyl]propanoic acid IUPAC Name: (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-cyclopentylsulfanylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid Traditional Name: (2S)-2-[[(2S,4S)-1-(3-cyanophenyl)sulfonyl-4-(cyclopentylthio)prolyl]amino]-3-[4-[(3,5-dichloroisonicotinoyl)amino]phenyl]propionic acid Formula: C32H31Cl2N5O6S2 MolecularWeight: 716.65444

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(C1)SC2CC(N(C2)S(=O)(=O)C3=CC=CC(=C3)C#N)C(=O)NC(CC4=CC=C(C=C4)NC(=O)C5=C(C=NC=C5Cl)Cl)C(=O)O

Isomeric SMILES

C1CCC(C1)S[C@H]2C[C@H](N(C2)S(=O)(=O)C3=CC=CC(=C3)C#N)C(=O)N[C@@H](CC4=CC=C(C=C4)NC(=O)C5=C(C=NC=C5Cl)Cl)C(=O)O

InChI

InChI=1S/C32H31Cl2N5O6S2/c33-25-16-36-17-26(34)29(25)31(41)37-21-10-8-19(9-11-21)13-27(32(42)43)38-30(40)28-14-23(46-22-5-1-2-6-22)18-39(28)47(44,45)24-7-3-4-20(12-24)15-35/h3-4,7-12,16-17,22-23,27-28H,1-2,5-6,13-14,18H2,(H,37,41)(H,38,40)(H,42,43)/t23-,27-,28-/m0/s1