[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid

C32H42N4O7S — CID 18009099

About [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid

[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 18009099) has the molecular formula C32H42N4O7S and a molecular weight of 626.78 g/mol. Its IUPAC name is [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 18009099
• Molecular Formula: C32H42N4O7S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.28
• IUPAC Name: [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
• SMILES: COc1ccc(-c2ccccc2CC(NC(=O)O)C(=O)NCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C32H42N4O7S/c1-22(2)20-36(44(41,42)28-16-12-25(33)13-17-28)26(21-37)8-6-18-34-31(38)30(35-32(39)40)19-24-7-4-5-9-29(24)23-10-14-27(43-3)15-11-23/h4-5,7,9-17,22,26,30,35,37H,6,8,18-21,33H2,1-3H3,(H,34,38)(H,39,40)
• InChIKey: MKKHCIUYWJWJTF-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 171.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	5
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 [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid (CID 18009099) is [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid is COc1ccc(-c2ccccc2CC(NC(=O)O)C(=O)NCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1.

What is the InChIKey of [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is MKKHCIUYWJWJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O7S/c1-22(2)20-36(44(41,42)28-16-12-25(33)13-17-28)26(21-37)8-6-18-34-31(38)30(35-32(39)40)19-24-7-4-5-9-29(24)23-10-14-27(43-3)15-11-23/h4-5,7,9-17,22,26,30,35,37H,6,8,18-21,33H2,1-3H3,(H,34,38)(H,39,40).

What are the key properties of [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid?

[1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 626.78 g/mol, XLogP of 3.73, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-5-hydroxypentyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 18009099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).