(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide

C27H40N8O4 — CID 146151354

About (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide (PubChem CID 146151354) has the molecular formula C27H40N8O4 and a molecular weight of 540.67 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146151354
• Molecular Formula: C27H40N8O4
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.32
• IUPAC Name: (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1cc(=O)[nH]c(N2CCC(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)C2)n1
• InChI: InChI=1S/C27H40N8O4/c1-15(2)19-11-22(37)30-26(29-19)33-9-8-17(12-33)28-24(38)21-10-18(36)13-34(21)25(39)23(27(3,4)5)35-14-20(31-32-35)16-6-7-16/h11,14-18,21,23,36H,6-10,12-13H2,1-5H3,(H,28,38)(H,29,30,37)/t17?,18-,21+,23-/m1/s1
• InChIKey: QBOJONUQCQQHPL-GRHQMUKMSA-N
• XLogP: 1.31
• TPSA: 149.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide (CID 146151354) is (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide is CC(C)c1cc(=O)[nH]c(N2CCC(NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n3cc(C4CC4)nn3)C(C)(C)C)C2)n1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is QBOJONUQCQQHPL-GRHQMUKMSA-N. The full InChI is InChI=1S/C27H40N8O4/c1-15(2)19-11-22(37)30-26(29-19)33-9-8-17(12-33)28-24(38)21-10-18(36)13-34(21)25(39)23(27(3,4)5)35-14-20(31-32-35)16-6-7-16/h11,14-18,21,23,36H,6-10,12-13H2,1-5H3,(H,28,38)(H,29,30,37)/t17?,18-,21+,23-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 540.67 g/mol, XLogP of 1.31, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)pyrrolidin-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146151354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).