methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate

C27H38N4O6 — CID 118568796

About methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate

methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate (PubChem CID 118568796) has the molecular formula C27H38N4O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate
• PubChem CID: 118568796
• Molecular Formula: C27H38N4O6
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.28
• IUPAC Name: methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate
• SMILES: COC(=O)CNC(=O)[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1)C1CCCCC1
• InChI: InChI=1S/C27H38N4O6/c1-17(2)16-31-20(24-21(35-3)12-9-13-22(24)36-4)14-19(30-31)26(33)29-25(18-10-7-6-8-11-18)27(34)28-15-23(32)37-5/h9,12-14,17-18,25H,6-8,10-11,15-16H2,1-5H3,(H,28,34)(H,29,33)/t25-/m0/s1
• InChIKey: WXNSNGSYFKHSBT-VWLOTQADSA-N
• XLogP: 3.19
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate (CID 118568796) is methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate is COC(=O)CNC(=O)[C@@H](NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1)C1CCCCC1.

What is the InChIKey of methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate?

The InChIKey is WXNSNGSYFKHSBT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H38N4O6/c1-17(2)16-31-20(24-21(35-3)12-9-13-22(24)36-4)14-19(30-31)26(33)29-25(18-10-7-6-8-11-18)27(34)28-15-23(32)37-5/h9,12-14,17-18,25H,6-8,10-11,15-16H2,1-5H3,(H,28,34)(H,29,33)/t25-/m0/s1.

What are the key properties of methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate?

methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate has a molecular weight of 514.62 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 118568796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).