N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde

C28H43N3O7S — CID 142084708

About N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde (PubChem CID 142084708) has the molecular formula C28H43N3O7S and a molecular weight of 565.73 g/mol. Its IUPAC name is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde.

Molecular Properties

• Compound Name: N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde
• PubChem CID: 142084708
• Molecular Formula: C28H43N3O7S
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.28
• IUPAC Name: N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde
• SMILES: C=O.COc1ccc(CCC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(OC)c1
• InChI: InChI=1S/C27H41N3O6S.CH2O/c1-20(2)18-30(37(33,34)25-13-10-22(28)11-14-25)23(19-31)7-5-6-16-29-27(32)15-9-21-8-12-24(35-3)17-26(21)36-4;1-2/h8,10-14,17,20,23,31H,5-7,9,15-16,18-19,28H2,1-4H3,(H,29,32);1H2/t23-;/m0./s1
• InChIKey: WLSRRWDFXWMSSH-BQAIUKQQSA-N
• XLogP: 3.03
• TPSA: 148.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	3.03
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 N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde?

The IUPAC name of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde (CID 142084708) is N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde.

What is the SMILES notation for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde?

The canonical SMILES for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde is C=O.COc1ccc(CCC(=O)NCCCC[C@@H](CO)N(CC(C)C)S(=O)(=O)c2ccc(N)cc2)c(OC)c1.

What is the InChIKey of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde?

The InChIKey is WLSRRWDFXWMSSH-BQAIUKQQSA-N. The full InChI is InChI=1S/C27H41N3O6S.CH2O/c1-20(2)18-30(37(33,34)25-13-10-22(28)11-14-25)23(19-31)7-5-6-16-29-27(32)15-9-21-8-12-24(35-3)17-26(21)36-4;1-2/h8,10-14,17,20,23,31H,5-7,9,15-16,18-19,28H2,1-4H3,(H,29,32);1H2/t23-;/m0./s1.

What are the key properties of N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde?

N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde has a molecular weight of 565.73 g/mol, XLogP of 3.03, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3-(2,4-dimethoxyphenyl)propanamide;formaldehyde is sourced from PubChem (CID 142084708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).