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

C35H44LiNO4S2 — CID 173281489

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

lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281489) has the molecular formula C35H44LiNO4S2 and a molecular weight of 613.82 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281489
• Molecular Formula: C35H44LiNO4S2
• Molecular Weight: 613.82 g/mol
• Exact Mass: 613.29
• IUPAC Name: lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CSCC[C@H](NC(=O)c1ccc(COC(CSc2ccccc2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C35H43NO4S2.Li.H/c1-25-11-9-10-16-30(25)32-22-27(17-18-31(32)34(37)36-33(35(38)39)19-20-41-2)23-40-28(21-26-12-5-3-6-13-26)24-42-29-14-7-4-8-15-29;;/h4,7-11,14-18,22,26,28,33H,3,5-6,12-13,19-21,23-24H2,1-2H3,(H,36,37)(H,38,39);;/q;+1;-1/t28?,33-;;/m0../s1
• InChIKey: QPZFWIIJSANIIT-YJDUNGBISA-N
• XLogP: 5.36
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.82
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281489) is lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

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

The canonical SMILES for lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CSCC[C@H](NC(=O)c1ccc(COC(CSc2ccccc2)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].

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

The InChIKey is QPZFWIIJSANIIT-YJDUNGBISA-N. The full InChI is InChI=1S/C35H43NO4S2.Li.H/c1-25-11-9-10-16-30(25)32-22-27(17-18-31(32)34(37)36-33(35(38)39)19-20-41-2)23-40-28(21-26-12-5-3-6-13-26)24-42-29-14-7-4-8-15-29;;/h4,7-11,14-18,22,26,28,33H,3,5-6,12-13,19-21,23-24H2,1-2H3,(H,36,37)(H,38,39);;/q;+1;-1/t28?,33-;;/m0../s1.

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

lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 613.82 g/mol, XLogP of 5.36, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-[[4-[(1-cyclohexyl-3-phenylsulfanylpropan-2-yl)oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).