lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H31F3LiNO5S — CID 173281648

About lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 173281648) has the molecular formula C32H31F3LiNO5S and a molecular weight of 605.60 g/mol. Its IUPAC name is lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

• Compound Name: lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• PubChem CID: 173281648
• Molecular Formula: C32H31F3LiNO5S
• Molecular Weight: 605.60 g/mol
• Exact Mass: 605.20
• IUPAC Name: lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
• SMILES: CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C32H30F3NO5S.Li.H/c1-20-6-3-4-9-25(20)27-16-21(10-12-26(27)30(37)36-28(31(38)39)14-15-42-2)18-40-19-24-11-13-29(41-24)22-7-5-8-23(17-22)32(33,34)35;;/h3-13,16-17,28H,14-15,18-19H2,1-2H3,(H,36,37)(H,38,39);;/q;+1;-1/t28-;;/m0../s1
• InChIKey: YNBRCZBITOITHP-ZXVJYWQYSA-N
• XLogP: 4.71
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The IUPAC name of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 173281648) is lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

What is the SMILES notation for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The canonical SMILES for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+].

What is the InChIKey of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

The InChIKey is YNBRCZBITOITHP-ZXVJYWQYSA-N. The full InChI is InChI=1S/C32H30F3NO5S.Li.H/c1-20-6-3-4-9-25(20)27-16-21(10-12-26(27)30(37)36-28(31(38)39)14-15-42-2)18-40-19-24-11-13-29(41-24)22-7-5-8-23(17-22)32(33,34)35;;/h3-13,16-17,28H,14-15,18-19H2,1-2H3,(H,36,37)(H,38,39);;/q;+1;-1/t28-;;/m0../s1.

What are the key properties of lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?

lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 605.60 g/mol, XLogP of 4.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;hydride;(2S)-2-[[2-(2-methylphenyl)-4-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 173281648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).