1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea

C32H44N4O4S — CID 513775

About 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea

1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea (PubChem CID 513775) has the molecular formula C32H44N4O4S and a molecular weight of 580.80 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea.

Molecular Properties

• Compound Name: 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea
• PubChem CID: 513775
• Molecular Formula: C32H44N4O4S
• Molecular Weight: 580.80 g/mol
• Exact Mass: 580.31
• IUPAC Name: 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea
• SMILES: Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)N(Cc2ccccc2)Cc2ccc(N)cc2)cc1
• InChI: InChI=1S/C32H44N4O4S/c1-25(2)21-36(41(39,40)31-18-12-26(3)13-19-31)30(24-37)11-7-8-20-34-32(38)35(22-27-9-5-4-6-10-27)23-28-14-16-29(33)17-15-28/h4-6,9-10,12-19,25,30,37H,7-8,11,20-24,33H2,1-3H3,(H,34,38)/t30-/m0/s1
• InChIKey: UCHOQOBKLMPPAB-PMERELPUSA-N
• XLogP: 5.17
• TPSA: 115.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.80
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea?

The IUPAC name of 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea (CID 513775) is 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea.

What is the SMILES notation for 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea?

The canonical SMILES for 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)N(Cc2ccccc2)Cc2ccc(N)cc2)cc1.

What is the InChIKey of 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea?

The InChIKey is UCHOQOBKLMPPAB-PMERELPUSA-N. The full InChI is InChI=1S/C32H44N4O4S/c1-25(2)21-36(41(39,40)31-18-12-26(3)13-19-31)30(24-37)11-7-8-20-34-32(38)35(22-27-9-5-4-6-10-27)23-28-14-16-29(33)17-15-28/h4-6,9-10,12-19,25,30,37H,7-8,11,20-24,33H2,1-3H3,(H,34,38)/t30-/m0/s1.

What are the key properties of 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea?

1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea has a molecular weight of 580.80 g/mol, XLogP of 5.17, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-aminophenyl)methyl]-1-benzyl-3-[(5S)-6-hydroxy-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexyl]urea is sourced from PubChem (CID 513775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).