5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid

C31H31ClFN3O7S — CID 130193276

About 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid

5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid (PubChem CID 130193276) has the molecular formula C31H31ClFN3O7S and a molecular weight of 644.12 g/mol. Its IUPAC name is 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid
• PubChem CID: 130193276
• Molecular Formula: C31H31ClFN3O7S
• Molecular Weight: 644.12 g/mol
• Exact Mass: 643.16
• IUPAC Name: 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(F)c(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H31ClFN3O7S/c1-44(41,42)35-25-8-4-5-9-26(25)36-28(19-11-13-20(32)14-12-19)27(21-6-2-3-7-22(21)30(36)38)29(37)34-43-17-18-10-15-24(33)23(16-18)31(39)40/h2-3,6-7,10-16,25-28,35H,4-5,8-9,17H2,1H3,(H,34,37)(H,39,40)/t25-,26-,27+,28-/m0/s1
• InChIKey: YMJCPJZTEZDSMV-BPXGVECKSA-N
• XLogP: 4.57
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.12
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid?

The IUPAC name of 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid (CID 130193276) is 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid.

What is the SMILES notation for 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid?

The canonical SMILES for 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(F)c(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid?

The InChIKey is YMJCPJZTEZDSMV-BPXGVECKSA-N. The full InChI is InChI=1S/C31H31ClFN3O7S/c1-44(41,42)35-25-8-4-5-9-26(25)36-28(19-11-13-20(32)14-12-19)27(21-6-2-3-7-22(21)30(36)38)29(37)34-43-17-18-10-15-24(33)23(16-18)31(39)40/h2-3,6-7,10-16,25-28,35H,4-5,8-9,17H2,1H3,(H,34,37)(H,39,40)/t25-,26-,27+,28-/m0/s1.

What are the key properties of 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid?

5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid has a molecular weight of 644.12 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 130193276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).