benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate

C35H33FN6O6 — CID 10818037

IUPACbenzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
SMILESCc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(NC(=O)OCc4ccccc4)c3=O)C(C)C)o2)c1
InChIInChI=1S/C35H33FN6O6/c1-21(2)30(31(44)33-41-40-29(48-33)17-24-11-7-8-22(3)16-24)39-28(43)19-42-32(25-12-14-26(36)15-13-25)37-18-27(34(42)45)38-35(46)47-20-23-9-5-4-6-10-23/h4-16,18,21,30H,17,19-20H2,1-3H3,(H,38,46)(H,39,43)/t30-/m0/s1
InChIKeyODBOOAUPJOCVGN-PMERELPUSA-N
MW652.68 g/mol
LogP5.10
Rot. Bonds12

About benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate

benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate (PubChem CID 10818037) has the molecular formula C35H33FN6O6 and a molecular weight of 652.68 g/mol. Its IUPAC name is benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
PubChem CID10818037
Molecular FormulaC35H33FN6O6
Molecular Weight652.68 g/mol
Exact Mass652.24
IUPAC Namebenzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
SMILESCc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(NC(=O)OCc4ccccc4)c3=O)C(C)C)o2)c1
InChIInChI=1S/C35H33FN6O6/c1-21(2)30(31(44)33-41-40-29(48-33)17-24-11-7-8-22(3)16-24)39-28(43)19-42-32(25-12-14-26(36)15-13-25)37-18-27(34(42)45)38-35(46)47-20-23-9-5-4-6-10-23/h4-16,18,21,30H,17,19-20H2,1-3H3,(H,38,46)(H,39,43)/t30-/m0/s1
InChIKeyODBOOAUPJOCVGN-PMERELPUSA-N
XLogP5.10
TPSA158.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.68
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate with MolForge

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Related Compounds

benzyl N-[2-(4-fluorophenyl)-1-[2-[[(3S)-3-hydroxy-2,2-dimethyl-3-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]propyl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
CID 57307076
benzyl N-[1-[2-[[(2S)-1-(5-benzyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 10746693
pyridin-4-ylmethyl N-[2-(4-fluorophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10347501
benzyl N-[1-[2-[[(2S)-1-(5-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 10579562
benzyl N-[2-(4-nitrophenyl)-6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]pyrimidin-5-yl]carbamate
CID 10415744
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919
benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-1-hydroxy-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
CID 10699492
benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-1-hydroxy-3-methyl-1-[5-(1-methylcyclopropyl)-1,3,4-oxadiazol-2-yl]butan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate
CID 10841344
benzyl N-[1-[2-[[4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 134877454
benzyl N-[1-[2-[[1-(5-fluoro-1,3-benzoxazol-2-yl)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]carbamate
CID 10580270
benzyl N-[1-[2-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
2-[(4R)-2,5-dioxo-4-propan-2-ylimidazolidin-1-yl]-N-[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]acetamide
CID 10161388

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?
The IUPAC name of benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate (CID 10818037) is benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?
The canonical SMILES for benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate is Cc1cccc(Cc2nnc(C(=O)[C@@H](NC(=O)Cn3c(-c4ccc(F)cc4)ncc(NC(=O)OCc4ccccc4)c3=O)C(C)C)o2)c1.
What is the InChIKey of benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?
The InChIKey is ODBOOAUPJOCVGN-PMERELPUSA-N. The full InChI is InChI=1S/C35H33FN6O6/c1-21(2)30(31(44)33-41-40-29(48-33)17-24-11-7-8-22(3)16-24)39-28(43)19-42-32(25-12-14-26(36)15-13-25)37-18-27(34(42)45)38-35(46)47-20-23-9-5-4-6-10-23/h4-16,18,21,30H,17,19-20H2,1-3H3,(H,38,46)(H,39,43)/t30-/m0/s1.
What are the key properties of benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate?
benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate has a molecular weight of 652.68 g/mol, XLogP of 5.10, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-fluorophenyl)-1-[2-[[(2S)-3-methyl-1-[5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]-1-oxobutan-2-yl]amino]-2-oxoethyl]-6-oxopyrimidin-5-yl]carbamate is sourced from PubChem (CID 10818037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).