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

C32H33Cl2N3O8S — CID 59478775

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

2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid (PubChem CID 59478775) has the molecular formula C32H33Cl2N3O8S and a molecular weight of 690.60 g/mol. Its IUPAC name is 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid
• PubChem CID: 59478775
• Molecular Formula: C32H33Cl2N3O8S
• Molecular Weight: 690.60 g/mol
• Exact Mass: 689.14
• IUPAC Name: 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(OCC(=O)O)c2)[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H33Cl2N3O8S/c1-46(42,43)36-26-11-4-5-12-27(26)37-30(24-14-13-20(33)16-25(24)34)29(22-9-2-3-10-23(22)32(37)41)31(40)35-45-17-19-7-6-8-21(15-19)44-18-28(38)39/h2-3,6-10,13-16,26-27,29-30,36H,4-5,11-12,17-18H2,1H3,(H,35,40)(H,38,39)/t26-,27-,29+,30-/m0/s1
• InChIKey: SCGQRVBFSALSNJ-HYHZCSIDSA-N
• XLogP: 4.85
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid (CID 59478775) is 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(OCC(=O)O)c2)[C@@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is SCGQRVBFSALSNJ-HYHZCSIDSA-N. The full InChI is InChI=1S/C32H33Cl2N3O8S/c1-46(42,43)36-26-11-4-5-12-27(26)37-30(24-14-13-20(33)16-25(24)34)29(22-9-2-3-10-23(22)32(37)41)31(40)35-45-17-19-7-6-8-21(15-19)44-18-28(38)39/h2-3,6-10,13-16,26-27,29-30,36H,4-5,11-12,17-18H2,1H3,(H,35,40)(H,38,39)/t26-,27-,29+,30-/m0/s1.

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

2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid has a molecular weight of 690.60 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid is sourced from PubChem (CID 59478775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).