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

C32H35Cl2N3O8S — CID 162108602

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

2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate (PubChem CID 162108602) has the molecular formula C32H35Cl2N3O8S and a molecular weight of 692.62 g/mol. Its IUPAC name is 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate.

Molecular Properties

• Compound Name: 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate
• PubChem CID: 162108602
• Molecular Formula: C32H35Cl2N3O8S
• Molecular Weight: 692.62 g/mol
• Exact Mass: 691.15
• IUPAC Name: 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate
• SMILES: CS(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(OCC(=O)O)cc2)[C@@H]1c1ccc(Cl)cc1Cl.O
• InChI: InChI=1S/C32H33Cl2N3O7S.H2O/c1-45(42)36-26-8-4-5-9-27(26)37-30(24-15-12-20(33)16-25(24)34)29(22-6-2-3-7-23(22)32(37)41)31(40)35-44-17-19-10-13-21(14-11-19)43-18-28(38)39;/h2-3,6-7,10-16,26-27,29-30,36H,4-5,8-9,17-18H2,1H3,(H,35,40)(H,38,39);1H2/t26-,27-,29+,30-,45?;/m0./s1
• InChIKey: XKTDZRKZXIGHGB-FTLDKNOESA-N
• XLogP: 4.36
• TPSA: 165.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.62
LogP ≤ 5	4.36
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 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate?

The IUPAC name of 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate (CID 162108602) is 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate.

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

The canonical SMILES for 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate is CS(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(OCC(=O)O)cc2)[C@@H]1c1ccc(Cl)cc1Cl.O.

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

The InChIKey is XKTDZRKZXIGHGB-FTLDKNOESA-N. The full InChI is InChI=1S/C32H33Cl2N3O7S.H2O/c1-45(42)36-26-8-4-5-9-27(26)37-30(24-15-12-20(33)16-25(24)34)29(22-6-2-3-7-23(22)32(37)41)31(40)35-44-17-19-10-13-21(14-11-19)43-18-28(38)39;/h2-3,6-7,10-16,26-27,29-30,36H,4-5,8-9,17-18H2,1H3,(H,35,40)(H,38,39);1H2/t26-,27-,29+,30-,45?;/m0./s1.

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

2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate has a molecular weight of 692.62 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid;hydrate is sourced from PubChem (CID 162108602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).