1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C31H39ClN6O7S2 — CID 140542613

About 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 140542613) has the molecular formula C31H39ClN6O7S2 and a molecular weight of 707.27 g/mol. Its IUPAC name is 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 140542613
• Molecular Formula: C31H39ClN6O7S2
• Molecular Weight: 707.27 g/mol
• Exact Mass: 706.20
• IUPAC Name: 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(C(N)=S)[C@H](C(=O)N1CC(Oc2ncc(OC)c3ccc(Cl)cc23)CC1C(N)=O)C(C)(C)C
• InChI: InChI=1S/C31H39ClN6O7S2/c1-6-16-13-31(16,28(41)36-47(42,43)19-8-9-19)38(29(34)46)24(30(2,3)4)27(40)37-15-18(12-22(37)25(33)39)45-26-21-11-17(32)7-10-20(21)23(44-5)14-35-26/h6-7,10-11,14,16,18-19,22,24H,1,8-9,12-13,15H2,2-5H3,(H2,33,39)(H2,34,46)(H,36,41)/t16-,18?,22?,24-,31-/m1/s1
• InChIKey: NHSAJPXMYMYQLN-PCBJHMEOSA-N
• XLogP: 2.24
• TPSA: 187.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.27
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 140542613) is 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(C(N)=S)[C@H](C(=O)N1CC(Oc2ncc(OC)c3ccc(Cl)cc23)CC1C(N)=O)C(C)(C)C.

What is the InChIKey of 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is NHSAJPXMYMYQLN-PCBJHMEOSA-N. The full InChI is InChI=1S/C31H39ClN6O7S2/c1-6-16-13-31(16,28(41)36-47(42,43)19-8-9-19)38(29(34)46)24(30(2,3)4)27(40)37-15-18(12-22(37)25(33)39)45-26-21-11-17(32)7-10-20(21)23(44-5)14-35-26/h6-7,10-11,14,16,18-19,22,24H,1,8-9,12-13,15H2,2-5H3,(H2,33,39)(H2,34,46)(H,36,41)/t16-,18?,22?,24-,31-/m1/s1.

What are the key properties of 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?

1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 707.27 g/mol, XLogP of 2.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[carbamothioyl-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]amino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 140542613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).