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

C32H33Cl2N3O7S — CID 59478944

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

3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (PubChem CID 59478944) has the molecular formula C32H33Cl2N3O7S and a molecular weight of 674.60 g/mol. Its IUPAC name is 3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
• PubChem CID: 59478944
• Molecular Formula: C32H33Cl2N3O7S
• Molecular Weight: 674.60 g/mol
• Exact Mass: 673.14
• IUPAC Name: 3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
• SMILES: CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C32H33Cl2N3O7S/c1-36(45(2,42)43)26-12-5-6-13-27(26)37-29(24-15-14-21(33)17-25(24)34)28(22-10-3-4-11-23(22)31(37)39)30(38)35-44-18-19-8-7-9-20(16-19)32(40)41/h3-4,7-11,14-17,26-29H,5-6,12-13,18H2,1-2H3,(H,35,38)(H,40,41)/t26-,27-,28+,29-/m0/s1
• InChIKey: SYWKLXGTJGTLBC-FKWFRFQNSA-N
• XLogP: 5.42
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
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-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

The IUPAC name of 3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (CID 59478944) is 3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

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

The canonical SMILES for 3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O.

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

The InChIKey is SYWKLXGTJGTLBC-FKWFRFQNSA-N. The full InChI is InChI=1S/C32H33Cl2N3O7S/c1-36(45(2,42)43)26-12-5-6-13-27(26)37-29(24-15-14-21(33)17-25(24)34)28(22-10-3-4-11-23(22)31(37)39)30(38)35-44-18-19-8-7-9-20(16-19)32(40)41/h3-4,7-11,14-17,26-29H,5-6,12-13,18H2,1-2H3,(H,35,38)(H,40,41)/t26-,27-,28+,29-/m0/s1.

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

3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid has a molecular weight of 674.60 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is sourced from PubChem (CID 59478944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).