9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid

C42H47N5O9S — CID 59493621

About 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid

9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid (PubChem CID 59493621) has the molecular formula C42H47N5O9S and a molecular weight of 797.93 g/mol. Its IUPAC name is 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid.

Molecular Properties

• Compound Name: 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
• PubChem CID: 59493621
• Molecular Formula: C42H47N5O9S
• Molecular Weight: 797.93 g/mol
• Exact Mass: 797.31
• IUPAC Name: 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCC(=O)O
• InChI: InChI=1S/C42H47N5O9S/c1-3-28-25-42(28,41(52)47-57(53,54)37-17-13-12-16-32(37)45-38(48)18-10-5-4-6-11-19-39(49)50)46-40(51)35-23-30(26-43-35)56-36-24-33(27-14-8-7-9-15-27)44-34-22-29(55-2)20-21-31(34)36/h3,7-9,12-17,20-22,24,28,30,35,43H,1,4-6,10-11,18-19,23,25-26H2,2H3,(H,45,48)(H,46,51)(H,47,52)(H,49,50)/t28-,30-,35+,42-/m1/s1
• InChIKey: CLDQBWYQZSBCSY-CMLAVFGRSA-N
• XLogP: 5.34
• TPSA: 202.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.93
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid?

The IUPAC name of 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid (CID 59493621) is 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid.

What is the SMILES notation for 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid?

The canonical SMILES for 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1)C(=O)NS(=O)(=O)c1ccccc1NC(=O)CCCCCCCC(=O)O.

What is the InChIKey of 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid?

The InChIKey is CLDQBWYQZSBCSY-CMLAVFGRSA-N. The full InChI is InChI=1S/C42H47N5O9S/c1-3-28-25-42(28,41(52)47-57(53,54)37-17-13-12-16-32(37)45-38(48)18-10-5-4-6-11-19-39(49)50)46-40(51)35-23-30(26-43-35)56-36-24-33(27-14-8-7-9-15-27)44-34-22-29(55-2)20-21-31(34)36/h3,7-9,12-17,20-22,24,28,30,35,43H,1,4-6,10-11,18-19,23,25-26H2,2H3,(H,45,48)(H,46,51)(H,47,52)(H,49,50)/t28-,30-,35+,42-/m1/s1.

What are the key properties of 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid?

9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid has a molecular weight of 797.93 g/mol, XLogP of 5.34, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[[(1R,2S)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropanecarbonyl]sulfamoyl]anilino]-9-oxononanoic acid is sourced from PubChem (CID 59493621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).