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

C32H30F3N5O6 — CID 134877454

IUPACbenzyl 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
SMILESCNC(=O)C(F)(F)C(O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(F)c2)ncc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C32H30F3N5O6/c1-36-30(44)32(34,35)27(42)24(15-20-9-4-2-5-10-20)38-26(41)18-40-28(22-13-8-14-23(33)16-22)37-17-25(29(40)43)39-31(45)46-19-21-11-6-3-7-12-21/h2-14,16-17,24,27,42H,15,18-19H2,1H3,(H,36,44)(H,38,41)(H,39,45)
InChIKeyWXKFVCKQNQKYOX-UHFFFAOYSA-N
MW637.62 g/mol
LogP3.27
Rot. Bonds12

About 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

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 (PubChem CID 134877454) has the molecular formula C32H30F3N5O6 and a molecular weight of 637.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID134877454
Molecular FormulaC32H30F3N5O6
Molecular Weight637.62 g/mol
Exact Mass637.21
IUPAC Namebenzyl 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
SMILESCNC(=O)C(F)(F)C(O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(F)c2)ncc(NC(=O)OCc2ccccc2)c1=O
InChIInChI=1S/C32H30F3N5O6/c1-36-30(44)32(34,35)27(42)24(15-20-9-4-2-5-10-20)38-26(41)18-40-28(22-13-8-14-23(33)16-22)37-17-25(29(40)43)39-31(45)46-19-21-11-6-3-7-12-21/h2-14,16-17,24,27,42H,15,18-19H2,1H3,(H,36,44)(H,38,41)(H,39,45)
InChIKeyWXKFVCKQNQKYOX-UHFFFAOYSA-N
XLogP3.27
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.62
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

benzyl N-[1-[2-[[5-[[4-(diethylamino)-4-oxobutyl]amino]-4,4-difluoro-3-hydroxy-5-oxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(3-methylphenyl)-6-oxopyrimidin-5-yl]carbamate
CID 139926198
methyl 2-[2-[[2-[2-(3-fluorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]-1-hydroxy-3-phenylpropyl]-1,3-benzoxazole-5-carboxylate
CID 10628537
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-[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-[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-[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-[[5-[[2-(diethylamino)-2-oxoethyl]amino]-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]carbamate
CID 139926202
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-[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-[[(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-[[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
benzyl N-[2-oxo-1-[2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)ethyl]-6-phenyl-3-pyridinyl]carbamate
CID 139631472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)C(F)(F)C(O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(F)c2)ncc(NC(=O)OCc2ccccc2)c1=O.
What is the InChIKey of 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?
The InChIKey is WXKFVCKQNQKYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N5O6/c1-36-30(44)32(34,35)27(42)24(15-20-9-4-2-5-10-20)38-26(41)18-40-28(22-13-8-14-23(33)16-22)37-17-25(29(40)43)39-31(45)46-19-21-11-6-3-7-12-21/h2-14,16-17,24,27,42H,15,18-19H2,1H3,(H,36,44)(H,38,41)(H,39,45).
What are the key properties of 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?
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 has a molecular weight of 637.62 g/mol, XLogP of 3.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134877454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).