(2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

C40H51ClN6O9S2 — CID 59423457

About (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 59423457) has the molecular formula C40H51ClN6O9S2 and a molecular weight of 859.47 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 59423457
• Molecular Formula: C40H51ClN6O9S2
• Molecular Weight: 859.47 g/mol
• Exact Mass: 858.28
• IUPAC Name: (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C40H51ClN6O9S2/c1-9-23-20-40(23,37(50)45-57(51,52)27-15-16-27)44-34(48)31-19-26(56-35-30-18-24(41)10-17-29(30)32(55-8)21-42-35)22-47(31)36(49)33(38(2,3)4)43-25-11-13-28(14-12-25)58(53,54)46-39(5,6)7/h9-14,17-18,21,23,26-27,31,33,43,46H,1,15-16,19-20,22H2,2-8H3,(H,44,48)(H,45,50)/t23-,26-,31+,33-,40-/m1/s1
• InChIKey: GILZAXUEEFPYET-QODFLFOXSA-N
• XLogP: 4.52
• TPSA: 202.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.47
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (CID 59423457) is (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1ccc(S(=O)(=O)NC(C)(C)C)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The InChIKey is GILZAXUEEFPYET-QODFLFOXSA-N. The full InChI is InChI=1S/C40H51ClN6O9S2/c1-9-23-20-40(23,37(50)45-57(51,52)27-15-16-27)44-34(48)31-19-26(56-35-30-18-24(41)10-17-29(30)32(55-8)21-42-35)22-47(31)36(49)33(38(2,3)4)43-25-11-13-28(14-12-25)58(53,54)46-39(5,6)7/h9-14,17-18,21,23,26-27,31,33,43,46H,1,15-16,19-20,22H2,2-8H3,(H,44,48)(H,45,50)/t23-,26-,31+,33-,40-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 859.47 g/mol, XLogP of 4.52, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[4-(tert-butylsulfamoyl)anilino]-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59423457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).