benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

C35H35F2N5O6 — CID 154422160

About benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 154422160) has the molecular formula C35H35F2N5O6 and a molecular weight of 659.69 g/mol. Its IUPAC name is benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
• PubChem CID: 154422160
• Molecular Formula: C35H35F2N5O6
• Molecular Weight: 659.69 g/mol
• Exact Mass: 659.26
• IUPAC Name: benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
• SMILES: CC(C)c1ccccc1CCNC(=O)C(F)(F)C(=O)CNC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O
• InChI: InChI=1S/C35H35F2N5O6/c1-23(2)27-16-10-9-13-25(27)17-18-38-33(46)35(36,37)29(43)20-39-30(44)21-42-31(26-14-7-4-8-15-26)40-19-28(32(42)45)41-34(47)48-22-24-11-5-3-6-12-24/h3-16,19,23H,17-18,20-22H2,1-2H3,(H,38,46)(H,39,44)(H,41,47)
• InChIKey: CEUBAETXRZWRPY-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 148.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.69
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (CID 154422160) is benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is CC(C)c1ccccc1CCNC(=O)C(F)(F)C(=O)CNC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O.

What is the InChIKey of benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The InChIKey is CEUBAETXRZWRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F2N5O6/c1-23(2)27-16-10-9-13-25(27)17-18-38-33(46)35(36,37)29(43)20-39-30(44)21-42-31(26-14-7-4-8-15-26)40-19-28(32(42)45)41-34(47)48-22-24-11-5-3-6-12-24/h3-16,19,23H,17-18,20-22H2,1-2H3,(H,38,46)(H,39,44)(H,41,47).

What are the key properties of benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 659.69 g/mol, XLogP of 4.46, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[3,3-difluoro-2,4-dioxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 154422160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).