3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea

C34H46N4O7S — CID 513821

About 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea (PubChem CID 513821) has the molecular formula C34H46N4O7S and a molecular weight of 654.83 g/mol. Its IUPAC name is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

• Compound Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea
• PubChem CID: 513821
• Molecular Formula: C34H46N4O7S
• Molecular Weight: 654.83 g/mol
• Exact Mass: 654.31
• IUPAC Name: 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea
• SMILES: COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1
• InChI: InChI=1S/C34H46N4O7S/c1-25(2)16-18-38(46(41,42)31-13-11-28(35)12-14-31)29(23-39)8-4-5-17-36-34(40)37(21-26-7-6-9-30(19-26)43-3)22-27-10-15-32-33(20-27)45-24-44-32/h6-7,9-15,19-20,25,29,39H,4-5,8,16-18,21-24,35H2,1-3H3,(H,36,40)/t29-/m0/s1
• InChIKey: LUFAPAHVZKKIAU-LJAQVGFWSA-N
• XLogP: 4.99
• TPSA: 143.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.83
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea?

The IUPAC name of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea (CID 513821) is 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea.

What is the SMILES notation for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea?

The canonical SMILES for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea is COc1cccc(CN(Cc2ccc3c(c2)OCO3)C(=O)NCCCC[C@@H](CO)N(CCC(C)C)S(=O)(=O)c2ccc(N)cc2)c1.

What is the InChIKey of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea?

The InChIKey is LUFAPAHVZKKIAU-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H46N4O7S/c1-25(2)16-18-38(46(41,42)31-13-11-28(35)12-14-31)29(23-39)8-4-5-17-36-34(40)37(21-26-7-6-9-30(19-26)43-3)22-27-10-15-32-33(20-27)45-24-44-32/h6-7,9-15,19-20,25,29,39H,4-5,8,16-18,21-24,35H2,1-3H3,(H,36,40)/t29-/m0/s1.

What are the key properties of 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea?

3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea has a molecular weight of 654.83 g/mol, XLogP of 4.99, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5S)-5-[(4-aminophenyl)sulfonyl-(3-methylbutyl)amino]-6-hydroxyhexyl]-1-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 513821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).