[1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C32H39F2N3O6S — CID 18009065

About [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

[1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 18009065) has the molecular formula C32H39F2N3O6S and a molecular weight of 631.74 g/mol. Its IUPAC name is [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• PubChem CID: 18009065
• Molecular Formula: C32H39F2N3O6S
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.25
• IUPAC Name: [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• SMILES: CC(C)CN(C(CO)CCCCNC(=O)C(NC(=O)O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C32H39F2N3O6S/c1-22(2)20-37(44(42,43)28-17-16-25(33)19-27(28)34)26(21-38)15-9-10-18-35-31(39)30(36-32(40)41)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,16-17,19,22,26,29-30,36,38H,9-10,15,18,20-21H2,1-2H3,(H,35,39)(H,40,41)
• InChIKey: VUNMVGWFDWIKMD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The IUPAC name of [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 18009065) is [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The canonical SMILES for [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is CC(C)CN(C(CO)CCCCNC(=O)C(NC(=O)O)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The InChIKey is VUNMVGWFDWIKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N3O6S/c1-22(2)20-37(44(42,43)28-17-16-25(33)19-27(28)34)26(21-38)15-9-10-18-35-31(39)30(36-32(40)41)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-8,11-14,16-17,19,22,26,29-30,36,38H,9-10,15,18,20-21H2,1-2H3,(H,35,39)(H,40,41).

What are the key properties of [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

[1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 631.74 g/mol, XLogP of 4.73, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[(2,4-difluorophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 18009065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).