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

C31H46N4O6 — CID 118568772

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

methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate (PubChem CID 118568772) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate
• PubChem CID: 118568772
• Molecular Formula: C31H46N4O6
• Molecular Weight: 570.73 g/mol
• Exact Mass: 570.34
• IUPAC Name: methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate
• SMILES: COC(=O)CN(C)C(=O)C[C@H](CCC1CCCCC1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
• InChI: InChI=1S/C31H46N4O6/c1-21(2)19-35-25(30-26(39-4)13-10-14-27(30)40-5)18-24(33-35)31(38)32-23(16-15-22-11-8-7-9-12-22)17-28(36)34(3)20-29(37)41-6/h10,13-14,18,21-23H,7-9,11-12,15-17,19-20H2,1-6H3,(H,32,38)/t23-/m0/s1
• InChIKey: HSEBECGWTBSSRH-QHCPKHFHSA-N
• XLogP: 4.70
• TPSA: 111.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
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]-methylamino]acetate?

The IUPAC name of methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate (CID 118568772) is methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]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]-methylamino]acetate?

The canonical SMILES for methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate is COC(=O)CN(C)C(=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]-methylamino]acetate?

The InChIKey is HSEBECGWTBSSRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H46N4O6/c1-21(2)19-35-25(30-26(39-4)13-10-14-27(30)40-5)18-24(33-35)31(38)32-23(16-15-22-11-8-7-9-12-22)17-28(36)34(3)20-29(37)41-6/h10,13-14,18,21-23H,7-9,11-12,15-17,19-20H2,1-6H3,(H,32,38)/t23-/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]-methylamino]acetate?

methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate has a molecular weight of 570.73 g/mol, XLogP of 4.70, 14 rotatable bonds, 1 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]-methylamino]acetate is sourced from PubChem (CID 118568772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).