(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C39H43Cl3N6O7S2 — CID 89132487

About (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 89132487) has the molecular formula C39H43Cl3N6O7S2 and a molecular weight of 878.30 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 89132487
• Molecular Formula: C39H43Cl3N6O7S2
• Molecular Weight: 878.30 g/mol
• Exact Mass: 876.17
• IUPAC Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H43Cl3N6O7S2/c1-6-20-16-39(20,36(51)47-57(52,53)24-9-10-24)46-33(49)30-15-23(55-34-27-13-21(40)7-11-25(27)31(54-5)17-43-34)18-48(30)35(50)32(38(2,3)4)45-37-44-29(19-56-37)26-12-8-22(41)14-28(26)42/h7-8,11-14,17,19-20,23-24,30,32H,6,9-10,15-16,18H2,1-5H3,(H,44,45)(H,46,49)(H,47,51)/t20-,23-,30+,32-,39-/m1/s1
• InChIKey: RAANFTNDHNHXNF-CSJNCQHXSA-N
• XLogP: 7.10
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.30
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 89132487) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is RAANFTNDHNHXNF-CSJNCQHXSA-N. The full InChI is InChI=1S/C39H43Cl3N6O7S2/c1-6-20-16-39(20,36(51)47-57(52,53)24-9-10-24)46-33(49)30-15-23(55-34-27-13-21(40)7-11-25(27)31(54-5)17-43-34)18-48(30)35(50)32(38(2,3)4)45-37-44-29(19-56-37)26-12-8-22(41)14-28(26)42/h7-8,11-14,17,19-20,23-24,30,32H,6,9-10,15-16,18H2,1-5H3,(H,44,45)(H,46,49)(H,47,51)/t20-,23-,30+,32-,39-/m1/s1.

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

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 878.30 g/mol, XLogP of 7.10, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 89132487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).