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

C22H31N5O4 — CID 175466049

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

1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466049) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 175466049
• Molecular Formula: C22H31N5O4
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.24
• IUPAC Name: 1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CCOc1ccccc1-c1cn([C@H](C(=O)N2CC(O)CC2C(=O)NC)C(C)(C)C)nn1
• InChI: InChI=1S/C22H31N5O4/c1-6-31-18-10-8-7-9-15(18)16-13-27(25-24-16)19(22(2,3)4)21(30)26-12-14(28)11-17(26)20(29)23-5/h7-10,13-14,17,19,28H,6,11-12H2,1-5H3,(H,23,29)/t14?,17?,19-/m1/s1
• InChIKey: PMSQVVYLCWMTMQ-ITXXBFQVSA-N
• XLogP: 1.64
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466049) is 1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CCOc1ccccc1-c1cn([C@H](C(=O)N2CC(O)CC2C(=O)NC)C(C)(C)C)nn1.

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

The InChIKey is PMSQVVYLCWMTMQ-ITXXBFQVSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-6-31-18-10-8-7-9-15(18)16-13-27(25-24-16)19(22(2,3)4)21(30)26-12-14(28)11-17(26)20(29)23-5/h7-10,13-14,17,19,28H,6,11-12H2,1-5H3,(H,23,29)/t14?,17?,19-/m1/s1.

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

1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 429.52 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).