ethyl (2S)-2-[[(1S,3aS,7aR)-2-(3-methylsulfonylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]carbonylamino]-3-[4-[[3,5-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]propanoate

Systemtic Name: ethyl (2S)-2-[[(1S,3aS,7aR)-2-(3-methylsulfonylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]carbonylamino]-3-[4-[[3,5-bis(chloranyl)pyridin-4-yl]carbonylamino]phenyl]propanoate Openeye Name: ethyl (2S)-2-[[(1S,3aS,7aR)-2-(3-methylsulfonylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate CAS Name: (2S)-2-[[[(1S,3aS,7aR)-2-(3-methylsulfonylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl]-oxomethyl]amino]-3-[4-[[(3,5-dichloro-4-pyridinyl)-oxomethyl]amino]phenyl]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[[(1S,3aS,7aR)-2-(3-methylsulfonylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate Traditional Name: (2S)-2-[[(1S,3aS,7aR)-2-(3-mesylphenyl)sulfonyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carbonyl]amino]-3-[4-[(3,5-dichloroisonicotinoyl)amino]phenyl]propionic acid ethyl ester Formula: C33H36Cl2N4O8S2 MolecularWeight: 751.69694

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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)C3C4CCCCC4CN3S(=O)(=O)C5=CC=CC(=C5)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)[C@H](CC1=CC=C(C=C1)NC(=O)C2=C(C=NC=C2Cl)Cl)NC(=O)[C@@H]3[C@@H]4CCCC[C@@H]4CN3S(=O)(=O)C5=CC=CC(=C5)S(=O)(=O)C

InChI

InChI=1S/C33H36Cl2N4O8S2/c1-3-47-33(42)28(15-20-11-13-22(14-12-20)37-31(40)29-26(34)17-36-18-27(29)35)38-32(41)30-25-10-5-4-7-21(25)19-39(30)49(45,46)24-9-6-8-23(16-24)48(2,43)44/h6,8-9,11-14,16-18,21,25,28,30H,3-5,7,10,15,19H2,1-2H3,(H,37,40)(H,38,41)/t21-,25-,28+,30+/m1/s1