[[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate

C31H44N2O5S2 — CID 54478419

About [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate

[[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate (PubChem CID 54478419) has the molecular formula C31H44N2O5S2 and a molecular weight of 588.84 g/mol. Its IUPAC name is [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate.

Molecular Properties

• Compound Name: [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate
• PubChem CID: 54478419
• Molecular Formula: C31H44N2O5S2
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.27
• IUPAC Name: [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate
• SMILES: CCSCC(CC1CCCCC1)NCc1ccc(C(=O)NOC(=O)CCCS(C)(=O)=O)c(-c2ccccc2C)c1
• InChI: InChI=1S/C31H44N2O5S2/c1-4-39-22-26(19-24-12-6-5-7-13-24)32-21-25-16-17-28(29(20-25)27-14-9-8-11-23(27)2)31(35)33-38-30(34)15-10-18-40(3,36)37/h8-9,11,14,16-17,20,24,26,32H,4-7,10,12-13,15,18-19,21-22H2,1-3H3,(H,33,35)
• InChIKey: XNGGWFAREBAVTG-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate?

The IUPAC name of [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate (CID 54478419) is [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate.

What is the SMILES notation for [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate?

The canonical SMILES for [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate is CCSCC(CC1CCCCC1)NCc1ccc(C(=O)NOC(=O)CCCS(C)(=O)=O)c(-c2ccccc2C)c1.

What is the InChIKey of [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate?

The InChIKey is XNGGWFAREBAVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S2/c1-4-39-22-26(19-24-12-6-5-7-13-24)32-21-25-16-17-28(29(20-25)27-14-9-8-11-23(27)2)31(35)33-38-30(34)15-10-18-40(3,36)37/h8-9,11,14,16-17,20,24,26,32H,4-7,10,12-13,15,18-19,21-22H2,1-3H3,(H,33,35).

What are the key properties of [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate?

[[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate has a molecular weight of 588.84 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-[[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino] 4-methylsulfonylbutanoate is sourced from PubChem (CID 54478419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).