(4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C44H48FN5O9S — CID 142158299

About (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 142158299) has the molecular formula C44H48FN5O9S and a molecular weight of 841.96 g/mol. Its IUPAC name is (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 142158299
• Molecular Formula: C44H48FN5O9S
• Molecular Weight: 841.96 g/mol
• Exact Mass: 841.32
• IUPAC Name: (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1CC1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)COc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C44H48FN5O9S/c1-6-27-23-44(27,42(54)49-60(55,56)32-17-18-32)48-40(52)36-21-31(59-37-22-34(26-10-8-7-9-11-26)46-35-20-30(57-5)16-19-33(35)37)24-50(36)41(53)39(43(2,3)4)47-38(51)25-58-29-14-12-28(45)13-15-29/h6-16,19-20,22,27,31-32,36,39H,1,17-18,21,23-25H2,2-5H3,(H,47,51)(H,48,52)(H,49,54)/t27-,31-,36?,39-,44?/m1/s1
• InChIKey: IUDGCSNMZHAXED-XYNMZKGMSA-N
• XLogP: 4.68
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	841.96
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
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 (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 142158299) is (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1CC1(NC(=O)C1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)COc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is IUDGCSNMZHAXED-XYNMZKGMSA-N. The full InChI is InChI=1S/C44H48FN5O9S/c1-6-27-23-44(27,42(54)49-60(55,56)32-17-18-32)48-40(52)36-21-31(59-37-22-34(26-10-8-7-9-11-26)46-35-20-30(57-5)16-19-33(35)37)24-50(36)41(53)39(43(2,3)4)47-38(51)25-58-29-14-12-28(45)13-15-29/h6-16,19-20,22,27,31-32,36,39H,1,17-18,21,23-25H2,2-5H3,(H,47,51)(H,48,52)(H,49,54)/t27-,31-,36?,39-,44?/m1/s1.

What are the key properties of (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 841.96 g/mol, XLogP of 4.68, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[2-(4-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 142158299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).