lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C32H47LiN2O3S — CID 173014520

About lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173014520) has the molecular formula C32H47LiN2O3S and a molecular weight of 546.75 g/mol. Its IUPAC name is lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173014520
• Molecular Formula: C32H47LiN2O3S
• Molecular Weight: 546.75 g/mol
• Exact Mass: 546.35
• IUPAC Name: lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CCCC(CC1CCCCC1)NC(C)c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.[H-].[Li+]
• InChI: InChI=1S/C32H46N2O3S.Li.H/c1-5-11-26(20-24-13-7-6-8-14-24)33-23(3)25-16-17-28(29(21-25)27-15-10-9-12-22(27)2)31(35)34-30(32(36)37)18-19-38-4;;/h9-10,12,15-17,21,23-24,26,30,33H,5-8,11,13-14,18-20H2,1-4H3,(H,34,35)(H,36,37);;/q;+1;-1
• InChIKey: QNFGZKYYIYNKGD-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The IUPAC name of lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173014520) is lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

What is the SMILES notation for lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The canonical SMILES for lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CCCC(CC1CCCCC1)NC(C)c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.[H-].[Li+].

What is the InChIKey of lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The InChIKey is QNFGZKYYIYNKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O3S.Li.H/c1-5-11-26(20-24-13-7-6-8-14-24)33-23(3)25-16-17-28(29(21-25)27-15-10-9-12-22(27)2)31(35)34-30(32(36)37)18-19-38-4;;/h9-10,12,15-17,21,23-24,26,30,33H,5-8,11,13-14,18-20H2,1-4H3,(H,34,35)(H,36,37);;/q;+1;-1.

What are the key properties of lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 546.75 g/mol, XLogP of 4.50, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[[4-[1-(1-cyclohexylpentan-2-ylamino)ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173014520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).