[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid

C33H44N4O7S — CID 18009071

About [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid

[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 18009071) has the molecular formula C33H44N4O7S and a molecular weight of 640.80 g/mol. Its IUPAC name is [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
• PubChem CID: 18009071
• Molecular Formula: C33H44N4O7S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.29
• IUPAC Name: [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid
• SMILES: COc1ccc(-c2ccccc2CC(NC(=O)O)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1
• InChI: InChI=1S/C33H44N4O7S/c1-23(2)21-37(45(42,43)29-17-13-26(34)14-18-29)27(22-38)9-6-7-19-35-32(39)31(36-33(40)41)20-25-8-4-5-10-30(25)24-11-15-28(44-3)16-12-24/h4-5,8,10-18,23,27,31,36,38H,6-7,9,19-22,34H2,1-3H3,(H,35,39)(H,40,41)
• InChIKey: AHVONVUJJDZYTI-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 171.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	4.12
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-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid?

The IUPAC name of [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid (CID 18009071) is [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid?

The canonical SMILES for [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid is COc1ccc(-c2ccccc2CC(NC(=O)O)C(=O)NCCCCC(CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)cc1.

What is the InChIKey of [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid?

The InChIKey is AHVONVUJJDZYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O7S/c1-23(2)21-37(45(42,43)29-17-13-26(34)14-18-29)27(22-38)9-6-7-19-35-32(39)31(36-33(40)41)20-25-8-4-5-10-30(25)24-11-15-28(44-3)16-12-24/h4-5,8,10-18,23,27,31,36,38H,6-7,9,19-22,34H2,1-3H3,(H,35,39)(H,40,41).

What are the key properties of [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid?

[1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 640.80 g/mol, XLogP of 4.12, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-[2-(4-methoxyphenyl)phenyl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 18009071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).