N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide

C38H52N4O5S — CID 513998

About N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide (PubChem CID 513998) has the molecular formula C38H52N4O5S and a molecular weight of 676.92 g/mol. Its IUPAC name is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide
• PubChem CID: 513998
• Molecular Formula: C38H52N4O5S
• Molecular Weight: 676.92 g/mol
• Exact Mass: 676.37
• IUPAC Name: N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C38H52N4O5S/c1-28(2)26-42(48(46,47)34-23-21-32(39)22-24-34)33(27-43)20-12-13-25-40-38(45)36(41-37(44)31-18-10-5-11-19-31)35(29-14-6-3-7-15-29)30-16-8-4-9-17-30/h3-4,6-9,14-17,21-24,28,31,33,35-36,43H,5,10-13,18-20,25-27,39H2,1-2H3,(H,40,45)(H,41,44)/t33-,36-/m0/s1
• InChIKey: WGTZQWMEHWJKHH-JUKUECOXSA-N
• XLogP: 5.46
• TPSA: 141.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.92
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide (CID 513998) is N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide is CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](NC(=O)C1CCCCC1)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide?

The InChIKey is WGTZQWMEHWJKHH-JUKUECOXSA-N. The full InChI is InChI=1S/C38H52N4O5S/c1-28(2)26-42(48(46,47)34-23-21-32(39)22-24-34)33(27-43)20-12-13-25-40-38(45)36(41-37(44)31-18-10-5-11-19-31)35(29-14-6-3-7-15-29)30-16-8-4-9-17-30/h3-4,6-9,14-17,21-24,28,31,33,35-36,43H,5,10-13,18-20,25-27,39H2,1-2H3,(H,40,45)(H,41,44)/t33-,36-/m0/s1.

What are the key properties of N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide?

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide has a molecular weight of 676.92 g/mol, XLogP of 5.46, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 513998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).