[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane

C39H48ClF3N4O7S — CID 158138576

About [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane

[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane (PubChem CID 158138576) has the molecular formula C39H48ClF3N4O7S and a molecular weight of 809.35 g/mol. Its IUPAC name is [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane
• PubChem CID: 158138576
• Molecular Formula: C39H48ClF3N4O7S
• Molecular Weight: 809.35 g/mol
• Exact Mass: 808.29
• IUPAC Name: [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane
• SMILES: C.CC(C)(C)[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(Cl)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
• InChI: InChI=1S/C38H44ClF3N4O7S.CH4/c1-36(2,3)28(15-21-6-4-8-24(14-21)38(40,41)42)33(48)46-19-25(53-35(50)45-18-23-7-5-9-30(39)27(23)20-45)16-31(46)32(47)43-37(17-29(37)22-10-11-22)34(49)44-54(51,52)26-12-13-26;/h4-9,14,22,25-26,28-29,31H,10-13,15-20H2,1-3H3,(H,43,47)(H,44,49);1H4/t25-,28-,29+,31+,37-;/m1./s1
• InChIKey: FTQVGSTXBFBQJH-UHFNVQGXSA-N
• XLogP: 6.21
• TPSA: 142.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.35
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane?

The IUPAC name of [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane (CID 158138576) is [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane.

What is the SMILES notation for [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane?

The canonical SMILES for [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane is C.CC(C)(C)[C@H](Cc1cccc(C(F)(F)F)c1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(Cl)c3C2)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1.

What is the InChIKey of [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane?

The InChIKey is FTQVGSTXBFBQJH-UHFNVQGXSA-N. The full InChI is InChI=1S/C38H44ClF3N4O7S.CH4/c1-36(2,3)28(15-21-6-4-8-24(14-21)38(40,41)42)33(48)46-19-25(53-35(50)45-18-23-7-5-9-30(39)27(23)20-45)16-31(46)32(47)43-37(17-29(37)22-10-11-22)34(49)44-54(51,52)26-12-13-26;/h4-9,14,22,25-26,28-29,31H,10-13,15-20H2,1-3H3,(H,43,47)(H,44,49);1H4/t25-,28-,29+,31+,37-;/m1./s1.

What are the key properties of [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane?

[(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane has a molecular weight of 809.35 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[(1R,2S)-2-cyclopropyl-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;methane is sourced from PubChem (CID 158138576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).