2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid

C30H32ClN3O7S2 — CID 89030103

About 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid

2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid (PubChem CID 89030103) has the molecular formula C30H32ClN3O7S2 and a molecular weight of 646.19 g/mol. Its IUPAC name is 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid
• PubChem CID: 89030103
• Molecular Formula: C30H32ClN3O7S2
• Molecular Weight: 646.19 g/mol
• Exact Mass: 645.14
• IUPAC Name: 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid
• SMILES: CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(CC(=O)O)s2)[C@@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H32ClN3O7S2/c1-43(39,40)33-24-8-4-5-9-25(24)34-28(18-10-12-19(31)13-11-18)27(22-6-2-3-7-23(22)30(34)38)29(37)32-41-17-21-15-14-20(42-21)16-26(35)36/h2-3,6-7,10-15,24-25,27-28,33H,4-5,8-9,16-17H2,1H3,(H,32,37)(H,35,36)/t24-,25-,27+,28-/m0/s1
• InChIKey: UQWKDUVSHXJJEB-KWNVVKLJSA-N
• XLogP: 4.42
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.19
LogP ≤ 5	4.42
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-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid?

The IUPAC name of 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid (CID 89030103) is 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid?

The canonical SMILES for 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid is CS(=O)(=O)N[C@H]1CCCC[C@@H]1N1C(=O)c2ccccc2[C@@H](C(=O)NOCc2ccc(CC(=O)O)s2)[C@@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid?

The InChIKey is UQWKDUVSHXJJEB-KWNVVKLJSA-N. The full InChI is InChI=1S/C30H32ClN3O7S2/c1-43(39,40)33-24-8-4-5-9-25(24)34-28(18-10-12-19(31)13-11-18)27(22-6-2-3-7-23(22)30(34)38)29(37)32-41-17-21-15-14-20(42-21)16-26(35)36/h2-3,6-7,10-15,24-25,27-28,33H,4-5,8-9,16-17H2,1H3,(H,32,37)(H,35,36)/t24-,25-,27+,28-/m0/s1.

What are the key properties of 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid?

2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid has a molecular weight of 646.19 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 89030103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).