lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C33H48LiNO5S — CID 173281156

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

lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281156) has the molecular formula C33H48LiNO5S and a molecular weight of 577.76 g/mol. Its IUPAC name is lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281156
• Molecular Formula: C33H48LiNO5S
• Molecular Weight: 577.76 g/mol
• Exact Mass: 577.34
• IUPAC Name: lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CCC(C)OCC(CC1CCCCC1)OCc1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1.[H-].[Li+]
• InChI: InChI=1S/C33H47NO5S.Li.H/c1-5-24(3)38-22-27(19-25-12-7-6-8-13-25)39-21-26-15-16-29(30(20-26)28-14-10-9-11-23(28)2)32(35)34-31(33(36)37)17-18-40-4;;/h9-11,14-16,20,24-25,27,31H,5-8,12-13,17-19,21-22H2,1-4H3,(H,34,35)(H,36,37);;/q;+1;-1
• InChIKey: LQNCWBKNRRTZCX-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.76
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281156) is lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

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

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

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

The InChIKey is LQNCWBKNRRTZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47NO5S.Li.H/c1-5-24(3)38-22-27(19-25-12-7-6-8-13-25)39-21-26-15-16-29(30(20-26)28-14-10-9-11-23(28)2)32(35)34-31(33(36)37)17-18-40-4;;/h9-11,14-16,20,24-25,27,31H,5-8,12-13,17-19,21-22H2,1-4H3,(H,34,35)(H,36,37);;/q;+1;-1.

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

lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 577.76 g/mol, XLogP of 4.39, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-[[4-[(1-butan-2-yloxy-3-cyclohexylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).