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

C32H45N5O4 — CID 118568864

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

5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 118568864) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
• PubChem CID: 118568864
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
• SMILES: CCC(CNC(=O)[C@H](CCc1ccccc1)NC(=O)c1cc(-c2c(OC)cccc2OC)n(CC(C)C)n1)N(C)C
• InChI: InChI=1S/C32H45N5O4/c1-8-24(36(4)5)20-33-31(38)25(18-17-23-13-10-9-11-14-23)34-32(39)26-19-27(37(35-26)21-22(2)3)30-28(40-6)15-12-16-29(30)41-7/h9-16,19,22,24-25H,8,17-18,20-21H2,1-7H3,(H,33,38)(H,34,39)/t24?,25-/m0/s1
• InChIKey: XKWWPWTXVITOMO-BBMPLOMVSA-N
• XLogP: 4.41
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide (CID 118568864) is 5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-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-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide?

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

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

The InChIKey is XKWWPWTXVITOMO-BBMPLOMVSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-8-24(36(4)5)20-33-31(38)25(18-17-23-13-10-9-11-14-23)34-32(39)26-19-27(37(35-26)21-22(2)3)30-28(40-6)15-12-16-29(30)41-7/h9-16,19,22,24-25H,8,17-18,20-21H2,1-7H3,(H,33,38)(H,34,39)/t24?,25-/m0/s1.

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

5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 563.74 g/mol, XLogP of 4.41, 15 rotatable bonds, 2 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-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).