2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H50N2O4S — CID 20623147

About 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 20623147) has the molecular formula C34H50N2O4S and a molecular weight of 582.85 g/mol. Its IUPAC name is 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 20623147
• Molecular Formula: C34H50N2O4S
• Molecular Weight: 582.85 g/mol
• Exact Mass: 582.35
• IUPAC Name: 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCCC(NC(=O)c1ccc(CNC(COCCC(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O
• InChI: InChI=1S/C34H50N2O4S/c1-24(2)16-18-40-23-28(20-26-11-6-5-7-12-26)35-22-27-14-15-30(31(21-27)29-13-9-8-10-25(29)3)33(37)36-32(34(38)39)17-19-41-4/h8-10,13-15,21,24,26,28,32,35H,5-7,11-12,16-20,22-23H2,1-4H3,(H,36,37)(H,38,39)
• InChIKey: BYOWXIFQQAUQQM-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.85
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 20623147) is 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(CNC(COCCC(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.

What is the InChIKey of 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is BYOWXIFQQAUQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O4S/c1-24(2)16-18-40-23-28(20-26-11-6-5-7-12-26)35-22-27-14-15-30(31(21-27)29-13-9-8-10-25(29)3)33(37)36-32(34(38)39)17-19-41-4/h8-10,13-15,21,24,26,28,32,35H,5-7,11-12,16-20,22-23H2,1-4H3,(H,36,37)(H,38,39).

What are the key properties of 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 582.85 g/mol, XLogP of 7.09, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[[1-cyclohexyl-3-(3-methylbutoxy)propan-2-yl]amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 20623147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).