4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide

C30H27F2N5O4 — CID 10650491

IUPAC4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
SMILESNc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIInChI=1S/C30H27F2N5O4/c31-30(32,29(41)35-17-21-12-6-2-7-13-21)26(39)24(16-20-10-4-1-5-11-20)36-25(38)19-37-27(22-14-8-3-9-15-22)34-18-23(33)28(37)40/h1-15,18,24H,16-17,19,33H2,(H,35,41)(H,36,38)
InChIKeyHUMKWHCZOMYLFG-UHFFFAOYSA-N
MW559.57 g/mol
LogP2.74
Rot. Bonds11

About 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide

4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide (PubChem CID 10650491) has the molecular formula C30H27F2N5O4 and a molecular weight of 559.57 g/mol. Its IUPAC name is 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide.

Molecular Properties

Compound Name4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
PubChem CID10650491
Molecular FormulaC30H27F2N5O4
Molecular Weight559.57 g/mol
Exact Mass559.20
IUPAC Name4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide
SMILESNc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O
InChIInChI=1S/C30H27F2N5O4/c31-30(32,29(41)35-17-21-12-6-2-7-13-21)26(39)24(16-20-10-4-1-5-11-20)36-25(38)19-37-27(22-14-8-3-9-15-22)34-18-23(33)28(37)40/h1-15,18,24H,16-17,19,33H2,(H,35,41)(H,36,38)
InChIKeyHUMKWHCZOMYLFG-UHFFFAOYSA-N
XLogP2.74
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide?
The IUPAC name of 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide (CID 10650491) is 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide.
What is the SMILES notation for 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide?
The canonical SMILES for 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide is Nc1cnc(-c2ccccc2)n(CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCc2ccccc2)c1=O.
What is the InChIKey of 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide?
The InChIKey is HUMKWHCZOMYLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N5O4/c31-30(32,29(41)35-17-21-12-6-2-7-13-21)26(39)24(16-20-10-4-1-5-11-20)36-25(38)19-37-27(22-14-8-3-9-15-22)34-18-23(33)28(37)40/h1-15,18,24H,16-17,19,33H2,(H,35,41)(H,36,38).
What are the key properties of 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide?
4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide has a molecular weight of 559.57 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-amino-6-oxo-2-phenylpyrimidin-1-yl)acetyl]amino]-N-benzyl-2,2-difluoro-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 10650491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).