lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C31H44LiNO4S2 — CID 173281701

About lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281701) has the molecular formula C31H44LiNO4S2 and a molecular weight of 565.77 g/mol. Its IUPAC name is lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281701
• Molecular Formula: C31H44LiNO4S2
• Molecular Weight: 565.77 g/mol
• Exact Mass: 565.29
• IUPAC Name: lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CCSCC(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.[H-].[Li+]
• InChI: InChI=1S/C31H43NO4S2.Li.H/c1-4-38-21-25(18-23-11-6-5-7-12-23)36-20-24-14-15-27(28(19-24)26-13-9-8-10-22(26)2)30(33)32-29(31(34)35)16-17-37-3;;/h8-10,13-15,19,23,25,29H,4-7,11-12,16-18,20-21H2,1-3H3,(H,32,33)(H,34,35);;/q;+1;-1
• InChIKey: XADUTKLORROAAQ-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.77
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The IUPAC name of lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281701) is lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

What is the SMILES notation for lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The canonical SMILES for lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CCSCC(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.[H-].[Li+].

What is the InChIKey of lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The InChIKey is XADUTKLORROAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO4S2.Li.H/c1-4-38-21-25(18-23-11-6-5-7-12-23)36-20-24-14-15-27(28(19-24)26-13-9-8-10-22(26)2)30(33)32-29(31(34)35)16-17-37-3;;/h8-10,13-15,19,23,25,29H,4-7,11-12,16-18,20-21H2,1-3H3,(H,32,33)(H,34,35);;/q;+1;-1.

What are the key properties of lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 565.77 g/mol, XLogP of 4.32, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[[4-[(1-cyclohexyl-3-ethylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).