4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide

C29H33F2N5O4 — CID 10792830

IUPAC4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide
SMILESCCCCCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIInChI=1S/C29H33F2N5O4/c1-3-4-8-14-33-28(40)29(30,31)25(38)23(16-20-11-6-5-7-12-20)35-24(37)18-36-26(34-17-22(32)27(36)39)21-13-9-10-19(2)15-21/h5-7,9-13,15,17,23H,3-4,8,14,16,18,32H2,1-2H3,(H,33,40)(H,35,37)
InChIKeyHCFCPJNPHOFKAO-UHFFFAOYSA-N
MW553.61 g/mol
LogP3.04
Rot. Bonds13

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide (PubChem CID 10792830) has the molecular formula C29H33F2N5O4 and a molecular weight of 553.61 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide.

Molecular Properties

Compound Name4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide
PubChem CID10792830
Molecular FormulaC29H33F2N5O4
Molecular Weight553.61 g/mol
Exact Mass553.25
IUPAC Name4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide
SMILESCCCCCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
InChIInChI=1S/C29H33F2N5O4/c1-3-4-8-14-33-28(40)29(30,31)25(38)23(16-20-11-6-5-7-12-20)35-24(37)18-36-26(34-17-22(32)27(36)39)21-13-9-10-19(2)15-21/h5-7,9-13,15,17,23H,3-4,8,14,16,18,32H2,1-2H3,(H,33,40)(H,35,37)
InChIKeyHCFCPJNPHOFKAO-UHFFFAOYSA-N
XLogP3.04
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide?
The IUPAC name of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide (CID 10792830) is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide.
What is the SMILES notation for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide?
The canonical SMILES for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide is CCCCCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O.
What is the InChIKey of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide?
The InChIKey is HCFCPJNPHOFKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O4/c1-3-4-8-14-33-28(40)29(30,31)25(38)23(16-20-11-6-5-7-12-20)35-24(37)18-36-26(34-17-22(32)27(36)39)21-13-9-10-19(2)15-21/h5-7,9-13,15,17,23H,3-4,8,14,16,18,32H2,1-2H3,(H,33,40)(H,35,37).
What are the key properties of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide?
4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide has a molecular weight of 553.61 g/mol, XLogP of 3.04, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-3-oxo-N-pentyl-5-phenylpentanamide is sourced from PubChem (CID 10792830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).