5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide

C30H40N4O5 — CID 118568958

About 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118568958) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 118568958
• Molecular Formula: C30H40N4O5
• Molecular Weight: 536.67 g/mol
• Exact Mass: 536.30
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: CCC(O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1
• InChI: InChI=1S/C30H40N4O5/c1-6-22(35)18-31-29(36)23(16-15-21-11-8-7-9-12-21)32-30(37)24-17-25(34(33-24)19-20(2)3)28-26(38-4)13-10-14-27(28)39-5/h7-14,17,20,22-23,35H,6,15-16,18-19H2,1-5H3,(H,31,36)(H,32,37)/t22?,23-/m0/s1
• InChIKey: MTSYGUSBUAVRHC-WCSIJFPASA-N
• XLogP: 3.84
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.67
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 118568958) is 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.

What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

The canonical SMILES for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is CCC(O)CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1.

What is the InChIKey of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

The InChIKey is MTSYGUSBUAVRHC-WCSIJFPASA-N. The full InChI is InChI=1S/C30H40N4O5/c1-6-22(35)18-31-29(36)23(16-15-21-11-8-7-9-12-21)32-30(37)24-17-25(34(33-24)19-20(2)3)28-26(38-4)13-10-14-27(28)39-5/h7-14,17,20,22-23,35H,6,15-16,18-19H2,1-5H3,(H,31,36)(H,32,37)/t22?,23-/m0/s1.

What are the key properties of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 3.84, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).