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

C32H46LiNO5S — CID 173281576

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

lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (PubChem CID 173281576) has the molecular formula C32H46LiNO5S and a molecular weight of 563.73 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

Molecular Properties

• Compound Name: lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• PubChem CID: 173281576
• Molecular Formula: C32H46LiNO5S
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.33
• IUPAC Name: lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
• SMILES: CSCC[C@H](NC(=O)c1ccc(CO[C@H](COC(C)C)CC2CCCCC2)cc1-c1ccccc1C)C(=O)O.[H-].[Li+]
• InChI: InChI=1S/C32H45NO5S.Li.H/c1-22(2)37-21-26(18-24-11-6-5-7-12-24)38-20-25-14-15-28(29(19-25)27-13-9-8-10-23(27)3)31(34)33-30(32(35)36)16-17-39-4;;/h8-10,13-15,19,22,24,26,30H,5-7,11-12,16-18,20-21H2,1-4H3,(H,33,34)(H,35,36);;/q;+1;-1/t26-,30-;;/m0../s1
• InChIKey: DJRUXIHKVCGETB-KFTBMKJVSA-N
• XLogP: 4.00
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride (CID 173281576) is lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride.

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

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

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

The InChIKey is DJRUXIHKVCGETB-KFTBMKJVSA-N. The full InChI is InChI=1S/C32H45NO5S.Li.H/c1-22(2)37-21-26(18-24-11-6-5-7-12-24)38-20-25-14-15-28(29(19-25)27-13-9-8-10-23(27)3)31(34)33-30(32(35)36)16-17-39-4;;/h8-10,13-15,19,22,24,26,30H,5-7,11-12,16-18,20-21H2,1-4H3,(H,33,34)(H,35,36);;/q;+1;-1/t26-,30-;;/m0../s1.

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

lithium;(2S)-2-[[4-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride has a molecular weight of 563.73 g/mol, XLogP of 4.00, 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-[[(2S)-1-cyclohexyl-3-propan-2-yloxypropan-2-yl]oxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride is sourced from PubChem (CID 173281576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).