lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

C32H45LiN2O4S — CID 173218976

About lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride

lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173218976) has the molecular formula C32H45LiN2O4S and a molecular weight of 560.73 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173218976
• Molecular Formula: C32H45LiN2O4S
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.33
• IUPAC Name: lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CCCC(=O)N(CCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)CC1CCCCC1.[H-].[Li+]
• InChI: InChI=1S/C32H44N2O4S.Li.H/c1-4-10-30(35)34(22-25-12-6-5-7-13-25)19-17-24-15-16-27(28(21-24)26-14-9-8-11-23(26)2)31(36)33-29(32(37)38)18-20-39-3;;/h8-9,11,14-16,21,25,29H,4-7,10,12-13,17-20,22H2,1-3H3,(H,33,36)(H,37,38);;/q;+1;-1/t29-;;/m0../s1
• InChIKey: XOCDBFDNBDJEDQ-UJXPALLWSA-N
• XLogP: 3.47
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The IUPAC name of lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173218976) is lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

What is the SMILES notation for lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The canonical SMILES for lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is CCCC(=O)N(CCc1ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)c1)CC1CCCCC1.[H-].[Li+].

What is the InChIKey of lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

The InChIKey is XOCDBFDNBDJEDQ-UJXPALLWSA-N. The full InChI is InChI=1S/C32H44N2O4S.Li.H/c1-4-10-30(35)34(22-25-12-6-5-7-13-25)19-17-24-15-16-27(28(21-24)26-14-9-8-11-23(26)2)31(36)33-29(32(37)38)18-20-39-3;;/h8-9,11,14-16,21,25,29H,4-7,10,12-13,17-20,22H2,1-3H3,(H,33,36)(H,37,38);;/q;+1;-1/t29-;;/m0../s1.

What are the key properties of lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride?

lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 560.73 g/mol, XLogP of 3.47, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(2S)-2-[[4-[2-[butanoyl(cyclohexylmethyl)amino]ethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173218976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).