(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide

C29H36N6O4 — CID 146151304

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide (PubChem CID 146151304) has the molecular formula C29H36N6O4 and a molecular weight of 532.65 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide
• PubChem CID: 146151304
• Molecular Formula: C29H36N6O4
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.28
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(Cn1ccccc1=O)c1ccccc1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C29H36N6O4/c1-29(2,3)26(35-18-23(31-32-35)20-12-13-20)28(39)34-16-21(36)15-24(34)27(38)30-22(19-9-5-4-6-10-19)17-33-14-8-7-11-25(33)37/h4-11,14,18,20-22,24,26,36H,12-13,15-17H2,1-3H3,(H,30,38)/t21-,22?,24+,26-/m1/s1
• InChIKey: HURIPLBRQXJWHB-UWELKJLDSA-N
• XLogP: 2.42
• TPSA: 122.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide (CID 146151304) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NC(Cn1ccccc1=O)c1ccccc1)n1cc(C2CC2)nn1.

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

The InChIKey is HURIPLBRQXJWHB-UWELKJLDSA-N. The full InChI is InChI=1S/C29H36N6O4/c1-29(2,3)26(35-18-23(31-32-35)20-12-13-20)28(39)34-16-21(36)15-24(34)27(38)30-22(19-9-5-4-6-10-19)17-33-14-8-7-11-25(33)37/h4-11,14,18,20-22,24,26,36H,12-13,15-17H2,1-3H3,(H,30,38)/t21-,22?,24+,26-/m1/s1.

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

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide has a molecular weight of 532.65 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(2-oxo-1-pyridinyl)-1-phenylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).