(2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C29H42N6O3 — CID 146151266

About (2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 146151266) has the molecular formula C29H42N6O3 and a molecular weight of 522.69 g/mol. Its IUPAC name is (2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 146151266
• Molecular Formula: C29H42N6O3
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.33
• IUPAC Name: (2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1(C)CCCN1Cc1ccccc1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C29H42N6O3/c1-28(2,3)25(35-18-23(31-32-35)21-11-12-21)27(38)34-17-22(36)15-24(34)26(37)30-19-29(4)13-8-14-33(29)16-20-9-6-5-7-10-20/h5-7,9-10,18,21-22,24-25,36H,8,11-17,19H2,1-4H3,(H,30,37)/t22-,24+,25-,29?/m1/s1
• InChIKey: ULYXQKUEVORSGP-BVWLECPTSA-N
• XLogP: 2.88
• TPSA: 103.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 146151266) is (2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC1(C)CCCN1Cc1ccccc1)n1cc(C2CC2)nn1.

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

The InChIKey is ULYXQKUEVORSGP-BVWLECPTSA-N. The full InChI is InChI=1S/C29H42N6O3/c1-28(2,3)25(35-18-23(31-32-35)21-11-12-21)27(38)34-17-22(36)15-24(34)26(37)30-19-29(4)13-8-14-33(29)16-20-9-6-5-7-10-20/h5-7,9-10,18,21-22,24-25,36H,8,11-17,19H2,1-4H3,(H,30,37)/t22-,24+,25-,29?/m1/s1.

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

(2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1-benzyl-2-methylpyrrolidin-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 146151266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).