(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide

C31H39BrN4O8S2 — CID 11542256

About (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide

(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide (PubChem CID 11542256) has the molecular formula C31H39BrN4O8S2 and a molecular weight of 739.71 g/mol. Its IUPAC name is (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide
• PubChem CID: 11542256
• Molecular Formula: C31H39BrN4O8S2
• Molecular Weight: 739.71 g/mol
• Exact Mass: 738.14
• IUPAC Name: (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)C(C)(C)SC)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C31H39BrN4O8S2/c1-7-17-15-31(17,28(38)35-46(40,41)19-9-10-19)34-27(37)21-13-18(16-36(21)29(39)30(3,4)45-6)44-23-14-24(43-8-2)33-26-20(23)11-12-22(42-5)25(26)32/h7,11-12,14,17-19,21H,1,8-10,13,15-16H2,2-6H3,(H,34,37)(H,35,38)/t17-,18-,21-,31-/m1/s1
• InChIKey: BJKQPRYNOMDPOG-KNPISFAASA-N
• XLogP: 3.56
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	739.71
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide (CID 11542256) is (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@H]1C[C@@H](Oc2cc(OCC)nc3c(Br)c(OC)ccc23)CN1C(=O)C(C)(C)SC)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide?

The InChIKey is BJKQPRYNOMDPOG-KNPISFAASA-N. The full InChI is InChI=1S/C31H39BrN4O8S2/c1-7-17-15-31(17,28(38)35-46(40,41)19-9-10-19)34-27(37)21-13-18(16-36(21)29(39)30(3,4)45-6)44-23-14-24(43-8-2)33-26-20(23)11-12-22(42-5)25(26)32/h7,11-12,14,17-19,21H,1,8-10,13,15-16H2,2-6H3,(H,34,37)(H,35,38)/t17-,18-,21-,31-/m1/s1.

What are the key properties of (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide?

(2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide has a molecular weight of 739.71 g/mol, XLogP of 3.56, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-4-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(2-methyl-2-methylsulfanylpropanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11542256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).