1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide

C23H33N7O4 — CID 175466596

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide (PubChem CID 175466596) has the molecular formula C23H33N7O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide
• PubChem CID: 175466596
• Molecular Formula: C23H33N7O4
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.26
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCCOc1ncccn1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C23H33N7O4/c1-23(2,3)19(30-14-17(27-28-30)15-6-7-15)21(33)29-13-16(31)12-18(29)20(32)24-10-5-11-34-22-25-8-4-9-26-22/h4,8-9,14-16,18-19,31H,5-7,10-13H2,1-3H3,(H,24,32)/t16?,18?,19-/m1/s1
• InChIKey: YUYPXVUOJLDOGN-NKELODKYSA-N
• XLogP: 1.08
• TPSA: 135.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide (CID 175466596) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCCCOc1ncccn1)n1cc(C2CC2)nn1.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide?

The InChIKey is YUYPXVUOJLDOGN-NKELODKYSA-N. The full InChI is InChI=1S/C23H33N7O4/c1-23(2,3)19(30-14-17(27-28-30)15-6-7-15)21(33)29-13-16(31)12-18(29)20(32)24-10-5-11-34-22-25-8-4-9-26-22/h4,8-9,14-16,18-19,31H,5-7,10-13H2,1-3H3,(H,24,32)/t16?,18?,19-/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 175466596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).