1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide

C27H36N6O4 — CID 175465886

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 175465886) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175465886
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCC1(c2ccccc2)CCC(=O)N1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C27H36N6O4/c1-26(2,3)23(33-15-20(30-31-33)17-9-10-17)25(37)32-14-19(34)13-21(32)24(36)28-16-27(12-11-22(35)29-27)18-7-5-4-6-8-18/h4-8,15,17,19,21,23,34H,9-14,16H2,1-3H3,(H,28,36)(H,29,35)/t19?,21?,23-,27?/m1/s1
• InChIKey: QKGQDWBCUQRRDM-YLBXBRMWSA-N
• XLogP: 1.63
• TPSA: 129.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide (CID 175465886) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NCC1(c2ccccc2)CCC(=O)N1)n1cc(C2CC2)nn1.

What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is QKGQDWBCUQRRDM-YLBXBRMWSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-26(2,3)23(33-15-20(30-31-33)17-9-10-17)25(37)32-14-19(34)13-21(32)24(36)28-16-27(12-11-22(35)29-27)18-7-5-4-6-8-18/h4-8,15,17,19,21,23,34H,9-14,16H2,1-3H3,(H,28,36)(H,29,35)/t19?,21?,23-,27?/m1/s1.

What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide?

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 1.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(5-oxo-2-phenylpyrrolidin-2-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175465886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).