benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate

C36H38F2N4O6 — CID 70079730

IUPACbenzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
SMILESO=C(Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)NCCC(C(=O)NCCc1ccccc1)C(CO)C(F)F
InChIInChI=1S/C36H38F2N4O6/c37-33(38)29(23-43)28(34(45)40-20-18-25-10-4-1-5-11-25)19-21-39-32(44)22-42-31(27-14-8-3-9-15-27)17-16-30(35(42)46)41-36(47)48-24-26-12-6-2-7-13-26/h1-17,28-29,33,43H,18-24H2,(H,39,44)(H,40,45)(H,41,47)
InChIKeyQAEHAIHDFBKOFM-UHFFFAOYSA-N
MW660.72 g/mol
LogP4.62
Rot. Bonds16

About benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate

benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate (PubChem CID 70079730) has the molecular formula C36H38F2N4O6 and a molecular weight of 660.72 g/mol. Its IUPAC name is benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
PubChem CID70079730
Molecular FormulaC36H38F2N4O6
Molecular Weight660.72 g/mol
Exact Mass660.28
IUPAC Namebenzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
SMILESO=C(Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)NCCC(C(=O)NCCc1ccccc1)C(CO)C(F)F
InChIInChI=1S/C36H38F2N4O6/c37-33(38)29(23-43)28(34(45)40-20-18-25-10-4-1-5-11-25)19-21-39-32(44)22-42-31(27-14-8-3-9-15-27)17-16-30(35(42)46)41-36(47)48-24-26-12-6-2-7-13-26/h1-17,28-29,33,43H,18-24H2,(H,39,44)(H,40,45)(H,41,47)
InChIKeyQAEHAIHDFBKOFM-UHFFFAOYSA-N
XLogP4.62
TPSA138.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.72
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[2-oxo-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 139631472
4-[[2-(3-acetamido-2-oxo-6-phenyl-1-pyridinyl)acetyl]amino]-2,2-difluoro-5-methyl-3-oxo-N-(2-phenylethyl)hexanamide
CID 19695840
(6-methyl-2-pyridinyl)methyl N-[1-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-5,5-difluoro-2-methyl-6-oxo-6-(2-phenylethylamino)hexan-3-yl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
CID 19695846
benzyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-pyridin-3-yl-3-pyridinyl]carbamate
CID 10459716
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
(6-methyl-2-pyridinyl)methyl N-[1-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-3,3-difluoro-4-oxo-4-[2-(2-propan-2-ylphenyl)ethylamino]butyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate
CID 154420490
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
CID 67747645
CID 67747645
1H-imidazol-5-ylmethyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate;2,2,2-trifluoroacetic acid
CID 86749524
(2,5-dioxopyrrolidin-1-yl)methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 22405483
2-[6-methyl-2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 18172501
methyl N-[2-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)amino]ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 10456684

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The IUPAC name of benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate (CID 70079730) is benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate is O=C(Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)NCCC(C(=O)NCCc1ccccc1)C(CO)C(F)F.
What is the InChIKey of benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
The InChIKey is QAEHAIHDFBKOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N4O6/c37-33(38)29(23-43)28(34(45)40-20-18-25-10-4-1-5-11-25)19-21-39-32(44)22-42-31(27-14-8-3-9-15-27)17-16-30(35(42)46)41-36(47)48-24-26-12-6-2-7-13-26/h1-17,28-29,33,43H,18-24H2,(H,39,44)(H,40,45)(H,41,47).
What are the key properties of benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate?
benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate has a molecular weight of 660.72 g/mol, XLogP of 4.62, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[5,5-difluoro-4-(hydroxymethyl)-3-(2-phenylethylcarbamoyl)pentyl]amino]-2-oxoethyl]-2-oxo-6-phenyl-3-pyridinyl]carbamate is sourced from PubChem (CID 70079730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).