oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

C27H38N4O8S — CID 73049103

About oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate

oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (PubChem CID 73049103) has the molecular formula C27H38N4O8S and a molecular weight of 578.69 g/mol. Its IUPAC name is oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
• PubChem CID: 73049103
• Molecular Formula: C27H38N4O8S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.24
• IUPAC Name: oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate
• SMILES: Cc1cc(C(=O)N(C)C)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCOC3)CC2)CC1
• InChI: InChI=1S/C27H38N4O8S/c1-19-16-21(24(32)29(2)3)4-5-23(19)20-6-11-31(12-7-20)40(36,37)18-27(25(33)28-35)9-13-30(14-10-27)26(34)39-22-8-15-38-17-22/h4-6,16,22,35H,7-15,17-18H2,1-3H3,(H,28,33)
• InChIKey: RJMXUMQJQQCDQI-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 145.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?

The IUPAC name of oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate (CID 73049103) is oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate.

What is the SMILES notation for oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?

The canonical SMILES for oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is Cc1cc(C(=O)N(C)C)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)OC3CCOC3)CC2)CC1.

What is the InChIKey of oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?

The InChIKey is RJMXUMQJQQCDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O8S/c1-19-16-21(24(32)29(2)3)4-5-23(19)20-6-11-31(12-7-20)40(36,37)18-27(25(33)28-35)9-13-30(14-10-27)26(34)39-22-8-15-38-17-22/h4-6,16,22,35H,7-15,17-18H2,1-3H3,(H,28,33).

What are the key properties of oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate?

oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate has a molecular weight of 578.69 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl 4-[[4-[4-(dimethylcarbamoyl)-2-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonylmethyl]-4-(hydroxycarbamoyl)piperidine-1-carboxylate is sourced from PubChem (CID 73049103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).