(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide

C31H42N4O4S — CID 513994

About (2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide

(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide (PubChem CID 513994) has the molecular formula C31H42N4O4S and a molecular weight of 566.77 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
• PubChem CID: 513994
• Molecular Formula: C31H42N4O4S
• Molecular Weight: 566.77 g/mol
• Exact Mass: 566.29
• IUPAC Name: (2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide
• SMILES: CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C31H42N4O4S/c1-23(2)21-35(40(38,39)28-18-16-26(32)17-19-28)27(22-36)15-9-10-20-34-31(37)30(33)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,16-19,23,27,29-30,36H,9-10,15,20-22,32-33H2,1-2H3,(H,34,37)/t27-,30-/m0/s1
• InChIKey: DGHYBCYYYHRXTG-FIBWVYCGSA-N
• XLogP: 3.72
• TPSA: 138.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.77
LogP ≤ 5	3.72
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 (2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide?

The IUPAC name of (2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide (CID 513994) is (2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide.

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

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

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

The InChIKey is DGHYBCYYYHRXTG-FIBWVYCGSA-N. The full InChI is InChI=1S/C31H42N4O4S/c1-23(2)21-35(40(38,39)28-18-16-26(32)17-19-28)27(22-36)15-9-10-20-34-31(37)30(33)29(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,16-19,23,27,29-30,36H,9-10,15,20-22,32-33H2,1-2H3,(H,34,37)/t27-,30-/m0/s1.

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

(2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide has a molecular weight of 566.77 g/mol, XLogP of 3.72, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]-3,3-diphenylpropanamide is sourced from PubChem (CID 513994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).