1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C20H31N7O3 — CID 175466337

About 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466337) has the molecular formula C20H31N7O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 175466337
• Molecular Formula: C20H31N7O3
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.25
• IUPAC Name: 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CCc1nccn1Cc1cn([C@H](C(=O)N2CC(O)CC2C(=O)NC)C(C)(C)C)nn1
• InChI: InChI=1S/C20H31N7O3/c1-6-16-22-7-8-25(16)10-13-11-27(24-23-13)17(20(2,3)4)19(30)26-12-14(28)9-15(26)18(29)21-5/h7-8,11,14-15,17,28H,6,9-10,12H2,1-5H3,(H,21,29)/t14?,15?,17-/m1/s1
• InChIKey: DMDPFYNSTUSMJS-VMBOVVBDSA-N
• XLogP: 0.38
• TPSA: 118.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466337) is 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CCc1nccn1Cc1cn([C@H](C(=O)N2CC(O)CC2C(=O)NC)C(C)(C)C)nn1.

What is the InChIKey of 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

The InChIKey is DMDPFYNSTUSMJS-VMBOVVBDSA-N. The full InChI is InChI=1S/C20H31N7O3/c1-6-16-22-7-8-25(16)10-13-11-27(24-23-13)17(20(2,3)4)19(30)26-12-14(28)9-15(26)18(29)21-5/h7-8,11,14-15,17,28H,6,9-10,12H2,1-5H3,(H,21,29)/t14?,15?,17-/m1/s1.

What are the key properties of 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?

1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-[(2-ethylimidazol-1-yl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).