benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate

C36H36F2N4O6 — CID 19695810

IUPACbenzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)C(=O)NCCc1ccccc1
InChIInChI=1S/C36H36F2N4O6/c1-24(2)31(32(44)36(37,38)34(46)39-21-20-25-12-6-3-7-13-25)41-30(43)22-42-29(27-16-10-5-11-17-27)19-18-28(33(42)45)40-35(47)48-23-26-14-8-4-9-15-26/h3-19,24,31H,20-23H2,1-2H3,(H,39,46)(H,40,47)(H,41,43)
InChIKeyOZMIWQLOZRJZPM-UHFFFAOYSA-N
MW658.70 g/mol
LogP4.97
Rot. Bonds14

About benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate

benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate (PubChem CID 19695810) has the molecular formula C36H36F2N4O6 and a molecular weight of 658.70 g/mol. Its IUPAC name is benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
PubChem CID19695810
Molecular FormulaC36H36F2N4O6
Molecular Weight658.70 g/mol
Exact Mass658.26
IUPAC Namebenzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)C(=O)NCCc1ccccc1
InChIInChI=1S/C36H36F2N4O6/c1-24(2)31(32(44)36(37,38)34(46)39-21-20-25-12-6-3-7-13-25)41-30(43)22-42-29(27-16-10-5-11-17-27)19-18-28(33(42)45)40-35(47)48-23-26-14-8-4-9-15-26/h3-19,24,31H,20-23H2,1-2H3,(H,39,46)(H,40,47)(H,41,43)
InChIKeyOZMIWQLOZRJZPM-UHFFFAOYSA-N
XLogP4.97
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.70
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate (CID 19695810) is benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate is CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)C(=O)NCCc1ccccc1.
What is the InChIKey of benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The InChIKey is OZMIWQLOZRJZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O6/c1-24(2)31(32(44)36(37,38)34(46)39-21-20-25-12-6-3-7-13-25)41-30(43)22-42-29(27-16-10-5-11-17-27)19-18-28(33(42)45)40-35(47)48-23-26-14-8-4-9-15-26/h3-19,24,31H,20-23H2,1-2H3,(H,39,46)(H,40,47)(H,41,43).
What are the key properties of benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate has a molecular weight of 658.70 g/mol, XLogP of 4.97, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 19695810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).