[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane

C115H149ClF3N13O21S3 — CID 161356491

About [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane

[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane (PubChem CID 161356491) has the molecular formula C115H149ClF3N13O21S3 and a molecular weight of 2238.17 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane.

Molecular Properties

• Compound Name: [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
• PubChem CID: 161356491
• Molecular Formula: C115H149ClF3N13O21S3
• Molecular Weight: 2238.17 g/mol
• Exact Mass: 2235.98
• IUPAC Name: [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane
• SMILES: C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Cc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Cc1ccc(F)nc1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Cc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H49ClN4O7S.C39H49FN4O7S.C34H39F2N5O7S.3CH4/c2*1-7-26-19-39(26,36(47)42-52(49,50)29-14-15-29)41-34(45)33-18-28(51-37(48)43-20-25-11-9-13-32(40)31(25)22-43)21-44(33)35(46)30(23(2)3)17-24-10-8-12-27(16-24)38(4,5)6;1-4-22-14-34(22,32(44)39-49(46,47)24-9-10-24)38-30(42)28-13-23(48-33(45)40-16-21-6-5-7-27(35)26(21)18-40)17-41(28)31(43)25(19(2)3)12-20-8-11-29(36)37-15-20;;;/h2*7-13,16,23,26,28-30,33H,1,14-15,17-22H2,2-6H3,(H,41,45)(H,42,47);4-8,11,15,19,22-25,28H,1,9-10,12-14,16-18H2,2-3H3,(H,38,42)(H,39,44);3*1H4/t2*26-,28-,30+,33+,39-;22-,23-,25+,28+,34-;;;/m111.../s1
• InChIKey: VOPPLBFQAXUEJV-XCUMNLOWSA-N
• XLogP: 14.85
• TPSA: 439.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 33
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2238.17
LogP ≤ 5	14.85
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane?

The IUPAC name of [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane (CID 161356491) is [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane.

What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane?

The canonical SMILES for [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane is C.C.C.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(Cl)c3C2)CN1C(=O)[C@@H](Cc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Cc1ccc(F)nc1)C(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(F)c3C2)CN1C(=O)[C@@H](Cc1cccc(C(C)(C)C)c1)C(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane?

The InChIKey is VOPPLBFQAXUEJV-XCUMNLOWSA-N. The full InChI is InChI=1S/C39H49ClN4O7S.C39H49FN4O7S.C34H39F2N5O7S.3CH4/c2*1-7-26-19-39(26,36(47)42-52(49,50)29-14-15-29)41-34(45)33-18-28(51-37(48)43-20-25-11-9-13-32(40)31(25)22-43)21-44(33)35(46)30(23(2)3)17-24-10-8-12-27(16-24)38(4,5)6;1-4-22-14-34(22,32(44)39-49(46,47)24-9-10-24)38-30(42)28-13-23(48-33(45)40-16-21-6-5-7-27(35)26(21)18-40)17-41(28)31(43)25(19(2)3)12-20-8-11-29(36)37-15-20;;;/h2*7-13,16,23,26,28-30,33H,1,14-15,17-22H2,2-6H3,(H,41,45)(H,42,47);4-8,11,15,19,22-25,28H,1,9-10,12-14,16-18H2,2-3H3,(H,38,42)(H,39,44);3*1H4/t2*26-,28-,30+,33+,39-;22-,23-,25+,28+,34-;;;/m111.../s1.

What are the key properties of [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane?

[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane has a molecular weight of 2238.17 g/mol, XLogP of 14.85, 33 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-chloro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-1-[(2S)-2-[(3-tert-butylphenyl)methyl]-3-methylbutanoyl]-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-2-[(6-fluoro-3-pyridinyl)methyl]-3-methylbutanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate;methane is sourced from PubChem (CID 161356491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).