2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C33H47NO4S2 — CID 67633648

About 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 67633648) has the molecular formula C33H47NO4S2 and a molecular weight of 585.88 g/mol. Its IUPAC name is 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 67633648
• Molecular Formula: C33H47NO4S2
• Molecular Weight: 585.88 g/mol
• Exact Mass: 585.29
• IUPAC Name: 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CCCCSC(OC(C)CC1CCCCC1)c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C33H47NO4S2/c1-5-6-19-40-33(38-24(3)21-25-13-8-7-9-14-25)26-16-17-28(29(22-26)27-15-11-10-12-23(27)2)31(35)34-30(32(36)37)18-20-39-4/h10-12,15-17,22,24-25,30,33H,5-9,13-14,18-21H2,1-4H3,(H,34,35)(H,36,37)
• InChIKey: FFZJYWVOZCTSLO-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.88
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 67633648) is 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCCCSC(OC(C)CC1CCCCC1)c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.

What is the InChIKey of 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is FFZJYWVOZCTSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO4S2/c1-5-6-19-40-33(38-24(3)21-25-13-8-7-9-14-25)26-16-17-28(29(22-26)27-15-11-10-12-23(27)2)31(35)34-30(32(36)37)18-20-39-4/h10-12,15-17,22,24-25,30,33H,5-9,13-14,18-21H2,1-4H3,(H,34,35)(H,36,37).

What are the key properties of 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?

2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 585.88 g/mol, XLogP of 8.51, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[butylsulfanyl(1-cyclohexylpropan-2-yloxy)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 67633648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).