(2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C26H41N7O4 — CID 146151199

About (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151199) has the molecular formula C26H41N7O4 and a molecular weight of 515.66 g/mol. Its IUPAC name is (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151199
• Molecular Formula: C26H41N7O4
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.32
• IUPAC Name: (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(=O)N1CCN(C2CC(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)C2)CC1
• InChI: InChI=1S/C26H41N7O4/c1-16(34)30-7-9-31(10-8-30)19-11-18(12-19)27-24(36)22-13-20(35)14-32(22)25(37)23(26(2,3)4)33-15-21(28-29-33)17-5-6-17/h15,17-20,22-23,35H,5-14H2,1-4H3,(H,27,36)/t18?,19?,20-,22+,23-/m1/s1
• InChIKey: LKBNEPFYFVXDQK-ACWQOZOFSA-N
• XLogP: 0.52
• TPSA: 123.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151199) is (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(=O)N1CCN(C2CC(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)C2)CC1.

What is the InChIKey of (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is LKBNEPFYFVXDQK-ACWQOZOFSA-N. The full InChI is InChI=1S/C26H41N7O4/c1-16(34)30-7-9-31(10-8-30)19-11-18(12-19)27-24(36)22-13-20(35)14-32(22)25(37)23(26(2,3)4)33-15-21(28-29-33)17-5-6-17/h15,17-20,22-23,35H,5-14H2,1-4H3,(H,27,36)/t18?,19?,20-,22+,23-/m1/s1.

What are the key properties of (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[3-(4-acetylpiperazin-1-yl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).