[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate

C39H48F4N6O9S — CID 46188207

About [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 46188207) has the molecular formula C39H48F4N6O9S and a molecular weight of 852.90 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 46188207
• Molecular Formula: C39H48F4N6O9S
• Molecular Weight: 852.90 g/mol
• Exact Mass: 852.31
• IUPAC Name: [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(NC(=O)COC)cc3C2)CN1C(=O)[C@@H](Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H48F4N6O9S/c1-6-23-16-38(23,35(53)47-59(55,56)29-9-10-29)46-33(51)30-15-28(58-36(54)48-17-21-7-8-26(11-22(21)18-48)44-31(50)20-57-5)19-49(30)34(52)32(37(2,3)4)45-27-13-24(39(41,42)43)12-25(40)14-27/h7-8,11-14,23,28-30,32,45H,6,9-10,15-20H2,1-5H3,(H,44,50)(H,46,51)(H,47,53)/t23-,28-,30+,32-,38-/m1/s1
• InChIKey: HNWDFWRCPVPCNH-XGOKGHHQSA-N
• XLogP: 4.27
• TPSA: 192.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	852.90
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate (CID 46188207) is [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3ccc(NC(=O)COC)cc3C2)CN1C(=O)[C@@H](Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is HNWDFWRCPVPCNH-XGOKGHHQSA-N. The full InChI is InChI=1S/C39H48F4N6O9S/c1-6-23-16-38(23,35(53)47-59(55,56)29-9-10-29)46-33(51)30-15-28(58-36(54)48-17-21-7-8-26(11-22(21)18-48)44-31(50)20-57-5)19-49(30)34(52)32(37(2,3)4)45-27-13-24(39(41,42)43)12-25(40)14-27/h7-8,11-14,23,28-30,32,45H,6,9-10,15-20H2,1-5H3,(H,44,50)(H,46,51)(H,47,53)/t23-,28-,30+,32-,38-/m1/s1.

What are the key properties of [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate?

[(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 852.90 g/mol, XLogP of 4.27, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]carbamoyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]pyrrolidin-3-yl] 5-[(2-methoxyacetyl)amino]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 46188207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).