methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate

C28H47N3O6S — CID 157191193

About methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate

methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate (PubChem CID 157191193) has the molecular formula C28H47N3O6S and a molecular weight of 553.77 g/mol. Its IUPAC name is methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate
• PubChem CID: 157191193
• Molecular Formula: C28H47N3O6S
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.32
• IUPAC Name: methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate
• SMILES: COC(=O)C[C@@H](CC1CCCCC1)C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
• InChI: InChI=1S/C28H47N3O6S/c1-21(2)19-31(38(35,36)26-14-12-24(29)13-15-26)25(20-32)11-7-8-16-30-28(34)23(18-27(33)37-3)17-22-9-5-4-6-10-22/h12-15,21-23,25,32H,4-11,16-20,29H2,1-3H3,(H,30,34)/t23-,25-/m1/s1
• InChIKey: APSHNUJDAQGELF-ILBGXUMGSA-N
• XLogP: 3.71
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate?

The IUPAC name of methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate (CID 157191193) is methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate.

What is the SMILES notation for methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate?

The canonical SMILES for methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate is COC(=O)C[C@@H](CC1CCCCC1)C(=O)NCCCC[C@H](CO)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.

What is the InChIKey of methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate?

The InChIKey is APSHNUJDAQGELF-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H47N3O6S/c1-21(2)19-31(38(35,36)26-14-12-24(29)13-15-26)25(20-32)11-7-8-16-30-28(34)23(18-27(33)37-3)17-22-9-5-4-6-10-22/h12-15,21-23,25,32H,4-11,16-20,29H2,1-3H3,(H,30,34)/t23-,25-/m1/s1.

What are the key properties of methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate?

methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate has a molecular weight of 553.77 g/mol, XLogP of 3.71, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[[(5R)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-3-(cyclohexylmethyl)-4-oxobutanoate is sourced from PubChem (CID 157191193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).