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

C33H37N3O7S — CID 59479168

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

3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (PubChem CID 59479168) has the molecular formula C33H37N3O7S and a molecular weight of 619.74 g/mol. Its IUPAC name is 3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
• PubChem CID: 59479168
• Molecular Formula: C33H37N3O7S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.24
• IUPAC Name: 3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
• SMILES: Cc1ccc([C@H]2[C@H](C(=O)NOCc3cccc(C(=O)O)c3)c3ccccc3C(=O)N2[C@H]2CCCC[C@@H]2NS(C)(=O)=O)c(C)c1
• InChI: InChI=1S/C33H37N3O7S/c1-20-15-16-24(21(2)17-20)30-29(31(37)34-43-19-22-9-8-10-23(18-22)33(39)40)25-11-4-5-12-26(25)32(38)36(30)28-14-7-6-13-27(28)35-44(3,41)42/h4-5,8-12,15-18,27-30,35H,6-7,13-14,19H2,1-3H3,(H,34,37)(H,39,40)/t27-,28-,29+,30-/m0/s1
• InChIKey: MRWJVRRITOPFBM-ZXYZSCNASA-N
• XLogP: 4.39
• 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	619.74
LogP ≤ 5	4.39
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 3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

The IUPAC name of 3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (CID 59479168) is 3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

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

The canonical SMILES for 3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is Cc1ccc([C@H]2[C@H](C(=O)NOCc3cccc(C(=O)O)c3)c3ccccc3C(=O)N2[C@H]2CCCC[C@@H]2NS(C)(=O)=O)c(C)c1.

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

The InChIKey is MRWJVRRITOPFBM-ZXYZSCNASA-N. The full InChI is InChI=1S/C33H37N3O7S/c1-20-15-16-24(21(2)17-20)30-29(31(37)34-43-19-22-9-8-10-23(18-22)33(39)40)25-11-4-5-12-26(25)32(38)36(30)28-14-7-6-13-27(28)35-44(3,41)42/h4-5,8-12,15-18,27-30,35H,6-7,13-14,19H2,1-3H3,(H,34,37)(H,39,40)/t27-,28-,29+,30-/m0/s1.

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

3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid has a molecular weight of 619.74 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3R,4R)-3-(2,4-dimethylphenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is sourced from PubChem (CID 59479168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).