1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C31H41N7O4 — CID 175466802

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 175466802) has the molecular formula C31H41N7O4 and a molecular weight of 575.71 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 175466802
• Molecular Formula: C31H41N7O4
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.32
• IUPAC Name: 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCN(Cc2coc(-c3ccccc3)n2)CC1)n1cc(C2CC2)nn1
• InChI: InChI=1S/C31H41N7O4/c1-31(2,3)27(38-18-25(34-35-38)20-9-10-20)30(41)37-17-24(39)15-26(37)28(40)32-22-11-13-36(14-12-22)16-23-19-42-29(33-23)21-7-5-4-6-8-21/h4-8,18-20,22,24,26-27,39H,9-17H2,1-3H3,(H,32,40)/t24?,26?,27-/m1/s1
• InChIKey: GEVVAVQALABFIG-CQSBDTAJSA-N
• XLogP: 3.14
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	3.14
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-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 175466802) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1CCN(Cc2coc(-c3ccccc3)n2)CC1)n1cc(C2CC2)nn1.

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

The InChIKey is GEVVAVQALABFIG-CQSBDTAJSA-N. The full InChI is InChI=1S/C31H41N7O4/c1-31(2,3)27(38-18-25(34-35-38)20-9-10-20)30(41)37-17-24(39)15-26(37)28(40)32-22-11-13-36(14-12-22)16-23-19-42-29(33-23)21-7-5-4-6-8-21/h4-8,18-20,22,24,26-27,39H,9-17H2,1-3H3,(H,32,40)/t24?,26?,27-/m1/s1.

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

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 575.71 g/mol, XLogP of 3.14, 8 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-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175466802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).