ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate

C26H33F2NO5 — CID 77279110

IUPACethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate
SMILESCCOC(=O)CC(O)(CCN(C(=O)OC(C)(C)C)C(C)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H33F2NO5/c1-6-33-23(30)17-26(32,20-9-13-22(28)14-10-20)15-16-29(24(31)34-25(3,4)5)18(2)19-7-11-21(27)12-8-19/h7-14,18,32H,6,15-17H2,1-5H3
InChIKeySKZIUFJGMCBXOL-UHFFFAOYSA-N
MW477.55 g/mol
LogP5.49
Rot. Bonds9

About ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate

ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate (PubChem CID 77279110) has the molecular formula C26H33F2NO5 and a molecular weight of 477.55 g/mol. Its IUPAC name is ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate
PubChem CID77279110
Molecular FormulaC26H33F2NO5
Molecular Weight477.55 g/mol
Exact Mass477.23
IUPAC Nameethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate
SMILESCCOC(=O)CC(O)(CCN(C(=O)OC(C)(C)C)C(C)c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C26H33F2NO5/c1-6-33-23(30)17-26(32,20-9-13-22(28)14-10-20)15-16-29(24(31)34-25(3,4)5)18(2)19-7-11-21(27)12-8-19/h7-14,18,32H,6,15-17H2,1-5H3
InChIKeySKZIUFJGMCBXOL-UHFFFAOYSA-N
XLogP5.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate with MolForge

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Related Compounds

ethyl 5-[[(1S)-1-(4-bromophenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-fluorophenyl)-3-hydroxypentanoate
CID 58237928
ethyl N-(2-aminoethyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]carbamate
CID 124908313
ethyl 4-[ethyl-[1-(4-fluorophenyl)ethyl]amino]-4-oxobutanoate
CID 60795014
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950073
tert-butyl N-[1-[4-(chloromethyl)phenyl]ethyl]-N-propylcarbamate
CID 170167324
5-O-tert-butyl 1-O-ethyl 2-(4-fluorophenyl)pentanedioate
CID 10924948
methyl N-[(2S)-3,3-dimethylbutan-2-yl]-N-[3-(4-fluorophenyl)-3-hydroxyhex-5-enyl]carbamate
CID 58485267
ethyl 3-(4-fluorophenyl)-3-(methylamino)butanoate
CID 65236908
N-ethyl-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 60794877
tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
tert-butyl N-butyl-N-[1-[4-methyl-3-(propylamino)phenyl]ethyl]carbamate
CID 102569878
N-ethyl-N-[1-(4-fluorophenyl)ethyl]-3-oxobutanamide
CID 54876478

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate?
The IUPAC name of ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate (CID 77279110) is ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate.
What is the SMILES notation for ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate?
The canonical SMILES for ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate is CCOC(=O)CC(O)(CCN(C(=O)OC(C)(C)C)C(C)c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate?
The InChIKey is SKZIUFJGMCBXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2NO5/c1-6-33-23(30)17-26(32,20-9-13-22(28)14-10-20)15-16-29(24(31)34-25(3,4)5)18(2)19-7-11-21(27)12-8-19/h7-14,18,32H,6,15-17H2,1-5H3.
What are the key properties of ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate?
ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate has a molecular weight of 477.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluorophenyl)-5-[1-(4-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypentanoate is sourced from PubChem (CID 77279110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).