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

C35H35FN6O6 — CID 57307076

IUPACbenzyl 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
SMILESCc1cccc(Cc2nnc([C@@H](O)C(C)(C)CNC(=O)Cn3c(-c4ccc(F)cc4)ncc(NC(=O)OCc4ccccc4)c3=O)o2)c1
InChIInChI=1S/C35H35FN6O6/c1-22-8-7-11-24(16-22)17-29-40-41-32(48-29)30(44)35(2,3)21-38-28(43)19-42-31(25-12-14-26(36)15-13-25)37-18-27(33(42)45)39-34(46)47-20-23-9-5-4-6-10-23/h4-16,18,30,44H,17,19-21H2,1-3H3,(H,38,43)(H,39,46)/t30-/m1/s1
InChIKeyYJNJFJXNSCYRNG-SSEXGKCCSA-N
MW654.70 g/mol
LogP4.96
Rot. Bonds12

About 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

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 (PubChem CID 57307076) has the molecular formula C35H35FN6O6 and a molecular weight of 654.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID57307076
Molecular FormulaC35H35FN6O6
Molecular Weight654.70 g/mol
Exact Mass654.26
IUPAC Namebenzyl 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
SMILESCc1cccc(Cc2nnc([C@@H](O)C(C)(C)CNC(=O)Cn3c(-c4ccc(F)cc4)ncc(NC(=O)OCc4ccccc4)c3=O)o2)c1
InChIInChI=1S/C35H35FN6O6/c1-22-8-7-11-24(16-22)17-29-40-41-32(48-29)30(44)35(2,3)21-38-28(43)19-42-31(25-12-14-26(36)15-13-25)37-18-27(33(42)45)39-34(46)47-20-23-9-5-4-6-10-23/h4-16,18,30,44H,17,19-21H2,1-3H3,(H,38,43)(H,39,46)/t30-/m1/s1
InChIKeyYJNJFJXNSCYRNG-SSEXGKCCSA-N
XLogP4.96
TPSA161.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.70
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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-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-[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-[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-[[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
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-[[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 10652253
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
benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
CID 70000642
2-[5-(carbamoylamino)-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
CID 19787919

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(Cc2nnc([C@@H](O)C(C)(C)CNC(=O)Cn3c(-c4ccc(F)cc4)ncc(NC(=O)OCc4ccccc4)c3=O)o2)c1.
What is the InChIKey of 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?
The InChIKey is YJNJFJXNSCYRNG-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H35FN6O6/c1-22-8-7-11-24(16-22)17-29-40-41-32(48-29)30(44)35(2,3)21-38-28(43)19-42-31(25-12-14-26(36)15-13-25)37-18-27(33(42)45)39-34(46)47-20-23-9-5-4-6-10-23/h4-16,18,30,44H,17,19-21H2,1-3H3,(H,38,43)(H,39,46)/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 654.70 g/mol, XLogP of 4.96, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57307076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).