5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide

C29H46N4O4 — CID 118568882

About 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide

5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide (PubChem CID 118568882) has the molecular formula C29H46N4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide
• PubChem CID: 118568882
• Molecular Formula: C29H46N4O4
• Molecular Weight: 514.71 g/mol
• Exact Mass: 514.35
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide
• SMILES: CCCCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)CC)n1
• InChI: InChI=1S/C29H46N4O4/c1-8-10-11-15-30-27(34)17-22(16-20(3)4)31-29(35)23-18-24(33(32-23)19-21(5)9-2)28-25(36-6)13-12-14-26(28)37-7/h12-14,18,20-22H,8-11,15-17,19H2,1-7H3,(H,30,34)(H,31,35)/t21?,22-/m0/s1
• InChIKey: KOGBSYJTAHLOSW-KEKNWZKVSA-N
• XLogP: 5.45
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide?

The IUPAC name of 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide (CID 118568882) is 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide?

The canonical SMILES for 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide is CCCCCNC(=O)C[C@H](CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)CC)n1.

What is the InChIKey of 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide?

The InChIKey is KOGBSYJTAHLOSW-KEKNWZKVSA-N. The full InChI is InChI=1S/C29H46N4O4/c1-8-10-11-15-30-27(34)17-22(16-20(3)4)31-29(35)23-18-24(33(32-23)19-21(5)9-2)28-25(36-6)13-12-14-26(28)37-7/h12-14,18,20-22H,8-11,15-17,19H2,1-7H3,(H,30,34)(H,31,35)/t21?,22-/m0/s1.

What are the key properties of 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide?

5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide has a molecular weight of 514.71 g/mol, XLogP of 5.45, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)-N-[(3S)-5-methyl-1-oxo-1-(pentylamino)hexan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 118568882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).