lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C32H43LiN2O4S — CID 20699413

About lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 20699413) has the molecular formula C32H43LiN2O4S and a molecular weight of 558.71 g/mol. Its IUPAC name is lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 20699413
• Molecular Formula: C32H43LiN2O4S
• Molecular Weight: 558.71 g/mol
• Exact Mass: 558.31
• IUPAC Name: lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CCCCN(CC1CCCCC1)C(=O)Cc1ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+]
• InChI: InChI=1S/C32H44N2O4S.Li/c1-4-5-18-34(22-24-12-7-6-8-13-24)30(35)21-25-15-16-27(28(20-25)26-14-10-9-11-23(26)2)31(36)33-29(32(37)38)17-19-39-3;/h9-11,14-16,20,24,29H,4-8,12-13,17-19,21-22H2,1-3H3,(H,33,36)(H,37,38);/q;+1/p-1
• InChIKey: MBSMKMZIAWRBHZ-UHFFFAOYSA-M
• XLogP: 2.02
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.71
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 20699413) is lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CCCCN(CC1CCCCC1)C(=O)Cc1ccc(C(=O)NC(CCSC)C(=O)[O-])c(-c2ccccc2C)c1.[Li+].

What is the InChIKey of lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is MBSMKMZIAWRBHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H44N2O4S.Li/c1-4-5-18-34(22-24-12-7-6-8-13-24)30(35)21-25-15-16-27(28(20-25)26-14-10-9-11-23(26)2)31(36)33-29(32(37)38)17-19-39-3;/h9-11,14-16,20,24,29H,4-8,12-13,17-19,21-22H2,1-3H3,(H,33,36)(H,37,38);/q;+1/p-1.

What are the key properties of lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 558.71 g/mol, XLogP of 2.02, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[[4-[2-[butyl(cyclohexylmethyl)amino]-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 20699413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).