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

C33H35Cl2N3O8S — CID 118358341

About 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid (PubChem CID 118358341) has the molecular formula C33H35Cl2N3O8S and a molecular weight of 704.63 g/mol. Its IUPAC name is 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid
• PubChem CID: 118358341
• Molecular Formula: C33H35Cl2N3O8S
• Molecular Weight: 704.63 g/mol
• Exact Mass: 703.15
• IUPAC Name: 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid
• SMILES: CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(OCC(=O)O)c2)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C33H35Cl2N3O8S/c1-37(47(2,43)44)27-12-5-6-13-28(27)38-31(25-15-14-21(34)17-26(25)35)30(23-10-3-4-11-24(23)33(38)42)32(41)36-46-18-20-8-7-9-22(16-20)45-19-29(39)40/h3-4,7-11,14-17,27-28,30-31H,5-6,12-13,18-19H2,1-2H3,(H,36,41)(H,39,40)/t27-,28-,30+,31-/m0/s1
• InChIKey: WMANKPNYWOSHPF-ZFFOCMCDSA-N
• XLogP: 5.19
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.63
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
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-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid (CID 118358341) is 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid is CN([C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2cccc(OCC(=O)O)c2)[C@@H]1c1ccc(Cl)cc1Cl)S(C)(=O)=O.

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

The InChIKey is WMANKPNYWOSHPF-ZFFOCMCDSA-N. The full InChI is InChI=1S/C33H35Cl2N3O8S/c1-37(47(2,43)44)27-12-5-6-13-28(27)38-31(25-15-14-21(34)17-26(25)35)30(23-10-3-4-11-24(23)33(38)42)32(41)36-46-18-20-8-7-9-22(16-20)45-19-29(39)40/h3-4,7-11,14-17,27-28,30-31H,5-6,12-13,18-19H2,1-2H3,(H,36,41)(H,39,40)/t27-,28-,30+,31-/m0/s1.

What are the key properties of 2-[3-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-[methyl(methylsulfonyl)amino]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-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid has a molecular weight of 704.63 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 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-[methyl(methylsulfonyl)amino]cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenoxy]acetic acid is sourced from PubChem (CID 118358341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).