1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide

C25H36N8O4 — CID 175466439

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 175466439) has the molecular formula C25H36N8O4 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175466439
• Molecular Formula: C25H36N8O4
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.29
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide
• SMILES: Cn1cc(N2CC(NC(=O)C3CC(O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CCC2=O)cn1
• InChI: InChI=1S/C25H36N8O4/c1-25(2,3)22(33-14-19(28-29-33)15-5-6-15)24(37)32-13-18(34)9-20(32)23(36)27-16-7-8-21(35)31(11-16)17-10-26-30(4)12-17/h10,12,14-16,18,20,22,34H,5-9,11,13H2,1-4H3,(H,27,36)/t16?,18?,20?,22-/m1/s1
• InChIKey: UVZRQVXGTVYCLY-WFYFQGEMSA-N
• XLogP: 0.75
• TPSA: 138.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide (CID 175466439) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide is Cn1cc(N2CC(NC(=O)C3CC(O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)CCC2=O)cn1.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is UVZRQVXGTVYCLY-WFYFQGEMSA-N. The full InChI is InChI=1S/C25H36N8O4/c1-25(2,3)22(33-14-19(28-29-33)15-5-6-15)24(37)32-13-18(34)9-20(32)23(36)27-16-7-8-21(35)31(11-16)17-10-26-30(4)12-17/h10,12,14-16,18,20,22,34H,5-9,11,13H2,1-4H3,(H,27,36)/t16?,18?,20?,22-/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 512.62 g/mol, XLogP of 0.75, 6 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-[1-(1-methylpyrazol-4-yl)-6-oxopiperidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175466439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).