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

C74H86Cl2N12O16S2 — CID 161380194

About (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 161380194) has the molecular formula C74H86Cl2N12O16S2 and a molecular weight of 1534.61 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 161380194
• Molecular Formula: C74H86Cl2N12O16S2
• Molecular Weight: 1534.61 g/mol
• Exact Mass: 1532.51
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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(C(N)=O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](Nc1ccc(C(N)=O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/2C37H43ClN6O8S/c2*1-6-21-17-37(21,35(48)43-53(49,50)25-12-13-25)42-32(46)28-16-24(52-33-27-15-22(38)9-14-26(27)29(51-5)18-40-33)19-44(28)34(47)30(36(2,3)4)41-23-10-7-20(8-11-23)31(39)45/h2*6-11,14-15,18,21,24-25,28,30,41H,1,12-13,16-17,19H2,2-5H3,(H2,39,45)(H,42,46)(H,43,48)/t21-,24-,28+,30+,37-;21-,24-,28+,30-,37-/m11/s1
• InChIKey: VRPTWGYGAGBMMH-ZZBLJPBBSA-N
• XLogP: 7.08
• TPSA: 398.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1534.61
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

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-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (CID 161380194) is (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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(C(N)=O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@H](Nc1ccc(C(N)=O)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is VRPTWGYGAGBMMH-ZZBLJPBBSA-N. The full InChI is InChI=1S/2C37H43ClN6O8S/c2*1-6-21-17-37(21,35(48)43-53(49,50)25-12-13-25)42-32(46)28-16-24(52-33-27-15-22(38)9-14-26(27)29(51-5)18-40-33)19-44(28)34(47)30(36(2,3)4)41-23-10-7-20(8-11-23)31(39)45/h2*6-11,14-15,18,21,24-25,28,30,41H,1,12-13,16-17,19H2,2-5H3,(H2,39,45)(H,42,46)(H,43,48)/t21-,24-,28+,30+,37-;21-,24-,28+,30-,37-/m11/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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 1534.61 g/mol, XLogP of 7.08, 26 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2R)-2-(4-carbamoylanilino)-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 161380194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).