(2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

C42H47N5O8S — CID 143643729

About (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (PubChem CID 143643729) has the molecular formula C42H47N5O8S and a molecular weight of 781.93 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• PubChem CID: 143643729
• Molecular Formula: C42H47N5O8S
• Molecular Weight: 781.93 g/mol
• Exact Mass: 781.31
• IUPAC Name: (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(C)=O)C(=O)NS(=O)(=O)c1cccc(C(=O)NCCCCCC)c1
• InChI: InChI=1S/C42H47N5O8S/c1-5-7-8-12-20-43-39(49)29-16-13-17-33(21-29)56(52,53)46-41(51)42(25-30(42)6-2)45-40(50)37-23-32(26-47(37)27(3)48)55-38-24-35(28-14-10-9-11-15-28)44-36-22-31(54-4)18-19-34(36)38/h6,9-11,13-19,21-22,24,30,32,37H,2,5,7-8,12,20,23,25-26H2,1,3-4H3,(H,43,49)(H,45,50)(H,46,51)/t30-,32-,37+,42-/m1/s1
• InChIKey: ICGZMHYLQDZYFH-HESSGALPSA-N
• XLogP: 5.15
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.93
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide (CID 143643729) is (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(C)=O)C(=O)NS(=O)(=O)c1cccc(C(=O)NCCCCCC)c1.

What is the InChIKey of (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

The InChIKey is ICGZMHYLQDZYFH-HESSGALPSA-N. The full InChI is InChI=1S/C42H47N5O8S/c1-5-7-8-12-20-43-39(49)29-16-13-17-33(21-29)56(52,53)46-41(51)42(25-30(42)6-2)45-40(50)37-23-32(26-47(37)27(3)48)55-38-24-35(28-14-10-9-11-15-28)44-36-22-31(54-4)18-19-34(36)38/h6,9-11,13-19,21-22,24,30,32,37H,2,5,7-8,12,20,23,25-26H2,1,3-4H3,(H,43,49)(H,45,50)(H,46,51)/t30-,32-,37+,42-/m1/s1.

What are the key properties of (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide?

(2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 781.93 g/mol, XLogP of 5.15, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-acetyl-N-[(1R,2S)-2-ethenyl-1-[[3-(hexylcarbamoyl)phenyl]sulfonylcarbamoyl]cyclopropyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 143643729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).