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

C30H44N4O6 — CID 118568763

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

methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate (PubChem CID 118568763) has the molecular formula C30H44N4O6 and a molecular weight of 556.70 g/mol. Its IUPAC name is methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate
• PubChem CID: 118568763
• Molecular Formula: C30H44N4O6
• Molecular Weight: 556.70 g/mol
• Exact Mass: 556.33
• IUPAC Name: methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate
• SMILES: COC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
• InChI: InChI=1S/C30H44N4O6/c1-20(2)19-34-24(29-25(38-3)12-9-13-26(29)39-4)17-23(33-34)30(37)32-22(15-14-21-10-7-6-8-11-21)16-27(35)31-18-28(36)40-5/h9,12-13,17,20-22H,6-8,10-11,14-16,18-19H2,1-5H3,(H,31,35)(H,32,37)/t22-/m0/s1
• InChIKey: XFHJKWAFLUPDGY-QFIPXVFZSA-N
• XLogP: 4.36
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate (CID 118568763) is methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate.

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

The canonical SMILES for methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate is COC(=O)CNC(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.

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

The InChIKey is XFHJKWAFLUPDGY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H44N4O6/c1-20(2)19-34-24(29-25(38-3)12-9-13-26(29)39-4)17-23(33-34)30(37)32-22(15-14-21-10-7-6-8-11-21)16-27(35)31-18-28(36)40-5/h9,12-13,17,20-22H,6-8,10-11,14-16,18-19H2,1-5H3,(H,31,35)(H,32,37)/t22-/m0/s1.

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

methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate has a molecular weight of 556.70 g/mol, XLogP of 4.36, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate is sourced from PubChem (CID 118568763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).