2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid

C33H35Cl2N3O8S — CID 59478354

About 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid

2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid (PubChem CID 59478354) has the molecular formula C33H35Cl2N3O8S and a molecular weight of 704.63 g/mol. Its IUPAC name is 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
• PubChem CID: 59478354
• Molecular Formula: C33H35Cl2N3O8S
• Molecular Weight: 704.63 g/mol
• Exact Mass: 703.15
• IUPAC Name: 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid
• SMILES: COc1ccc2c(c1)[C@@H](C(=O)NOCc1ccc(CC(=O)O)cc1)[C@H](c1ccc(Cl)cc1Cl)N(C1CCCC[C@@H]1NS(C)(=O)=O)C2=O
• InChI: InChI=1S/C33H35Cl2N3O8S/c1-45-22-12-14-23-25(17-22)30(32(41)36-46-18-20-9-7-19(8-10-20)15-29(39)40)31(24-13-11-21(34)16-26(24)35)38(33(23)42)28-6-4-3-5-27(28)37-47(2,43)44/h7-14,16-17,27-28,30-31,37H,3-6,15,18H2,1-2H3,(H,36,41)(H,39,40)/t27-,28?,30+,31-/m0/s1
• InChIKey: WJLHZHVZVIQCAI-VDMLXJBKSA-N
• XLogP: 5.02
• TPSA: 151.34 Ų
• H-Bond Donors: 3
• 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	5.02
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-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The IUPAC name of 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid (CID 59478354) is 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid.

What is the SMILES notation for 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The canonical SMILES for 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid is COc1ccc2c(c1)[C@@H](C(=O)NOCc1ccc(CC(=O)O)cc1)[C@H](c1ccc(Cl)cc1Cl)N(C1CCCC[C@@H]1NS(C)(=O)=O)C2=O.

What is the InChIKey of 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

The InChIKey is WJLHZHVZVIQCAI-VDMLXJBKSA-N. The full InChI is InChI=1S/C33H35Cl2N3O8S/c1-45-22-12-14-23-25(17-22)30(32(41)36-46-18-20-9-7-19(8-10-20)15-29(39)40)31(24-13-11-21(34)16-26(24)35)38(33(23)42)28-6-4-3-5-27(28)37-47(2,43)44/h7-14,16-17,27-28,30-31,37H,3-6,15,18H2,1-2H3,(H,36,41)(H,39,40)/t27-,28?,30+,31-/m0/s1.

What are the key properties of 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid?

2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid has a molecular weight of 704.63 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-6-methoxy-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]phenyl]acetic acid is sourced from PubChem (CID 59478354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).