1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide

C28H39N3O6S — CID 75985460

About 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide

1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide (PubChem CID 75985460) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
• PubChem CID: 75985460
• Molecular Formula: C28H39N3O6S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.26
• IUPAC Name: 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide
• SMILES: CCC1(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCC1
• InChI: InChI=1S/C28H39N3O6S/c1-4-28(16-8-9-17-28)27(33)29-25(18-22-10-6-5-7-11-22)26(32)20-30(19-21(2)3)38(36,37)24-14-12-23(13-15-24)31(34)35/h5-7,10-15,21,25-26,32H,4,8-9,16-20H2,1-3H3,(H,29,33)
• InChIKey: UDXWPSGEUOULAU-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide?

The IUPAC name of 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide (CID 75985460) is 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide.

What is the SMILES notation for 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide?

The canonical SMILES for 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide is CCC1(C(=O)NC(Cc2ccccc2)C(O)CN(CC(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCC1.

What is the InChIKey of 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide?

The InChIKey is UDXWPSGEUOULAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-4-28(16-8-9-17-28)27(33)29-25(18-22-10-6-5-7-11-22)26(32)20-30(19-21(2)3)38(36,37)24-14-12-23(13-15-24)31(34)35/h5-7,10-15,21,25-26,32H,4,8-9,16-20H2,1-3H3,(H,29,33).

What are the key properties of 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide?

1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide has a molecular weight of 545.70 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 75985460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).