N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide

C36H48N4O6S — CID 78198185

About N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide

N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide (PubChem CID 78198185) has the molecular formula C36H48N4O6S and a molecular weight of 664.87 g/mol. Its IUPAC name is N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide
• PubChem CID: 78198185
• Molecular Formula: C36H48N4O6S
• Molecular Weight: 664.87 g/mol
• Exact Mass: 664.33
• IUPAC Name: N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide
• SMILES: CC(C)CN(C(CO)CCCCNC(=O)C(NC(=O)C1CCOC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C36H48N4O6S/c1-26(2)23-40(47(44,45)32-18-16-30(37)17-19-32)31(24-41)15-9-10-21-38-36(43)34(39-35(42)29-20-22-46-25-29)33(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,26,29,31,33-34,41H,9-10,15,20-25,37H2,1-2H3,(H,38,43)(H,39,42)
• InChIKey: GXAMUXGBSZYUEW-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.87
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide?

The IUPAC name of N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide (CID 78198185) is N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide.

What is the SMILES notation for N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide?

The canonical SMILES for N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide is CC(C)CN(C(CO)CCCCNC(=O)C(NC(=O)C1CCOC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide?

The InChIKey is GXAMUXGBSZYUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N4O6S/c1-26(2)23-40(47(44,45)32-18-16-30(37)17-19-32)31(24-41)15-9-10-21-38-36(43)34(39-35(42)29-20-22-46-25-29)33(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-19,26,29,31,33-34,41H,9-10,15,20-25,37H2,1-2H3,(H,38,43)(H,39,42).

What are the key properties of N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide?

N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide has a molecular weight of 664.87 g/mol, XLogP of 3.92, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]oxolane-3-carboxamide is sourced from PubChem (CID 78198185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).