lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C35H50LiNO5S — CID 70225344

About lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70225344) has the molecular formula C35H50LiNO5S and a molecular weight of 603.80 g/mol. Its IUPAC name is lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

• Compound Name: lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• PubChem CID: 70225344
• Molecular Formula: C35H50LiNO5S
• Molecular Weight: 603.80 g/mol
• Exact Mass: 603.36
• IUPAC Name: lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
• SMILES: CSCC[C@H](NC(=O)c1ccc(COC(C)C(OCCC(C)(C)C)C2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+]
• InChI: InChI=1S/C35H51NO5S.Li/c1-24-12-10-11-15-28(24)30-22-26(16-17-29(30)33(37)36-31(34(38)39)18-21-42-6)23-41-25(2)32(27-13-8-7-9-14-27)40-20-19-35(3,4)5;/h10-12,15-17,22,25,27,31-32H,7-9,13-14,18-21,23H2,1-6H3,(H,36,37)(H,38,39);/q;+1/p-1/t25?,31-,32?;/m0./s1
• InChIKey: NXOGIXRUXISZRP-SXIPUDEWSA-M
• XLogP: 3.57
• TPSA: 87.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.80
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The IUPAC name of lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 70225344) is lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

What is the SMILES notation for lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The canonical SMILES for lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CSCC[C@H](NC(=O)c1ccc(COC(C)C(OCCC(C)(C)C)C2CCCCC2)cc1-c1ccccc1C)C(=O)[O-].[Li+].

What is the InChIKey of lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

The InChIKey is NXOGIXRUXISZRP-SXIPUDEWSA-M. The full InChI is InChI=1S/C35H51NO5S.Li/c1-24-12-10-11-15-28(24)30-22-26(16-17-29(30)33(37)36-31(34(38)39)18-21-42-6)23-41-25(2)32(27-13-8-7-9-14-27)40-20-19-35(3,4)5;/h10-12,15-17,22,25,27,31-32H,7-9,13-14,18-21,23H2,1-6H3,(H,36,37)(H,38,39);/q;+1/p-1/t25?,31-,32?;/m0./s1.

What are the key properties of lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?

lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 603.80 g/mol, XLogP of 3.57, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for lithium (2S)-2-[[4-[[1-cyclohexyl-1-(3,3-dimethylbutoxy)propan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70225344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).