ethyl (2S)-3-[4-[[3,5-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]-2-[[(2S,4R)-4-tert-butylsulfanyl-1-(3-cyanophenyl)sulfonyl-pyrrolidin-2-yl]carbonylamino]propanoate

Systemtic Name: ethyl (2S)-3-[4-[[3,5-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]-2-[[(2S,4R)-4-tert-butylsulfanyl-1-(3-cyanophenyl)sulfonyl-pyrrolidin-2-yl]carbonylamino]propanoate Openeye Name: ethyl (2S)-2-[[(2S,4R)-4-tert-butylsulfanyl-1-(3-cyanophenyl)sulfonyl-pyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate CAS Name: (2S)-2-[[[(2S,4R)-4-(tert-butylthio)-1-(3-cyanophenyl)sulfonyl-2-pyrrolidinyl]-oxomethyl]amino]-3-[4-[[(3,5-dichloro-4-pyridinyl)-oxomethyl]amino]phenyl]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[[(2S,4R)-4-tert-butylsulfanyl-1-(3-cyanophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate Traditional Name: (2S)-2-[[(2S,4R)-4-(tert-butylthio)-1-(3-cyanophenyl)sulfonyl-prolyl]amino]-3-[4-[(3,5-dichloroisonicotinoyl)amino]phenyl]propionic acid ethyl ester Formula: C33H35Cl2N5O6S2 MolecularWeight: 732.6969

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CC1=CC=C(C=C1)NC(=O)C2=C(C=NC=C2Cl)Cl)NC(=O)C3CC(CN3S(=O)(=O)C4=CC=CC(=C4)C#N)SC(C)(C)C

Isomeric SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)NC(=O)C2=C(C=NC=C2Cl)Cl)NC(=O)[C@@H]3C[C@H](CN3S(=O)(=O)C4=CC=CC(=C4)C#N)SC(C)(C)C

InChI

InChI=1S/C33H35Cl2N5O6S2/c1-5-46-32(43)27(14-20-9-11-22(12-10-20)38-31(42)29-25(34)17-37-18-26(29)35)39-30(41)28-15-23(47-33(2,3)4)19-40(28)48(44,45)24-8-6-7-21(13-24)16-36/h6-13,17-18,23,27-28H,5,14-15,19H2,1-4H3,(H,38,42)(H,39,41)/t23-,27+,28+/m1/s1