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

C23H31N5O5 — CID 175466083

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

1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175466083) has the molecular formula C23H31N5O5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• PubChem CID: 175466083
• Molecular Formula: C23H31N5O5
• Molecular Weight: 457.53 g/mol
• Exact Mass: 457.23
• IUPAC Name: 1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
• SMILES: CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(COc2cccc(C(C)=O)c2)nn1)C(C)(C)C
• InChI: InChI=1S/C23H31N5O5/c1-14(29)15-7-6-8-18(9-15)33-13-16-11-28(26-25-16)20(23(2,3)4)22(32)27-12-17(30)10-19(27)21(31)24-5/h6-9,11,17,19-20,30H,10,12-13H2,1-5H3,(H,24,31)/t17?,19?,20-/m1/s1
• InChIKey: SMQGBIMCGSUDLP-LYBXBRPPSA-N
• XLogP: 1.35
• TPSA: 126.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175466083) is 1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CC(O)CN1C(=O)[C@@H](n1cc(COc2cccc(C(C)=O)c2)nn1)C(C)(C)C.

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

The InChIKey is SMQGBIMCGSUDLP-LYBXBRPPSA-N. The full InChI is InChI=1S/C23H31N5O5/c1-14(29)15-7-6-8-18(9-15)33-13-16-11-28(26-25-16)20(23(2,3)4)22(32)27-12-17(30)10-19(27)21(31)24-5/h6-9,11,17,19-20,30H,10,12-13H2,1-5H3,(H,24,31)/t17?,19?,20-/m1/s1.

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

1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[4-[(3-acetylphenoxy)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175466083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).