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

C37H43ClN6O8S — CID 25064739

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

(2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 25064739) has the molecular formula C37H43ClN6O8S and a molecular weight of 767.31 g/mol. Its IUPAC name is (2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 25064739
• Molecular Formula: C37H43ClN6O8S
• Molecular Weight: 767.31 g/mol
• Exact Mass: 766.26
• IUPAC Name: (2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)C[C@H]1C(=O)NC(=O)[C@@H](Nc1cccc(C(N)=O)c1)C(C)(C)C
• InChI: InChI=1S/C37H43ClN6O8S/c1-6-21-17-37(21,35(48)43-53(49,50)25-11-12-25)44-19-24(52-34-27-15-22(38)10-13-26(27)29(51-5)18-40-34)16-28(44)32(46)42-33(47)30(36(2,3)4)41-23-9-7-8-20(14-23)31(39)45/h6-10,13-15,18,21,24-25,28,30,41H,1,11-12,16-17,19H2,2-5H3,(H2,39,45)(H,43,48)(H,42,46,47)/t21-,24-,28+,30-,37-/m1/s1
• InChIKey: RKHWBJTUMURSQZ-AQWSRXNXSA-N
• XLogP: 3.54
• TPSA: 199.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.31
LogP ≤ 5	3.54
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)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (CID 25064739) is (2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)C[C@H]1C(=O)NC(=O)[C@@H](Nc1cccc(C(N)=O)c1)C(C)(C)C.

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

The InChIKey is RKHWBJTUMURSQZ-AQWSRXNXSA-N. The full InChI is InChI=1S/C37H43ClN6O8S/c1-6-21-17-37(21,35(48)43-53(49,50)25-11-12-25)44-19-24(52-34-27-15-22(38)10-13-26(27)29(51-5)18-40-34)16-28(44)32(46)42-33(47)30(36(2,3)4)41-23-9-7-8-20(14-23)31(39)45/h6-10,13-15,18,21,24-25,28,30,41H,1,11-12,16-17,19H2,2-5H3,(H2,39,45)(H,43,48)(H,42,46,47)/t21-,24-,28+,30-,37-/m1/s1.

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

(2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 767.31 g/mol, XLogP of 3.54, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(2S)-2-(3-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25064739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).