benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate

C27H27FN2O5 — CID 11420189

IUPACbenzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(Cc1cc(F)cc(OCc2ccccc2)c1)C1CO1
InChIInChI=1S/C27H27FN2O5/c28-22-11-21(12-23(14-22)33-16-19-7-3-1-4-8-19)13-24(25-18-34-25)30-26(31)15-29-27(32)35-17-20-9-5-2-6-10-20/h1-12,14,24-25H,13,15-18H2,(H,29,32)(H,30,31)
InChIKeyHTAANHIFWXOHMN-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.76
Rot. Bonds11

About benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate (PubChem CID 11420189) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate
PubChem CID11420189
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Namebenzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate
SMILESO=C(CNC(=O)OCc1ccccc1)NC(Cc1cc(F)cc(OCc2ccccc2)c1)C1CO1
InChIInChI=1S/C27H27FN2O5/c28-22-11-21(12-23(14-22)33-16-19-7-3-1-4-8-19)13-24(25-18-34-25)30-26(31)15-29-27(32)35-17-20-9-5-2-6-10-20/h1-12,14,24-25H,13,15-18H2,(H,29,32)(H,30,31)
InChIKeyHTAANHIFWXOHMN-UHFFFAOYSA-N
XLogP3.76
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]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

Phe Aminodiol isostere
CID 463294
[(S)-1-((3S,4R)-2-Oxo-4-phenoxy-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 44279712
[(S)-1-((3S,4S)-2-Oxo-4-phenoxy-azetidin-3-ylcarbamoyl)-2-phenyl-ethyl]-carbamic acid benzyl ester
CID 44279771
benzyl N-[1-[[1-[[2-hydroxy-2-(3-phenoxyphenyl)ethyl]amino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353809
benzyl N-[1-[[1-[[2-hydroxy-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]ethyl]amino]-1,2-dioxopentan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 44353840
benzyl N-[(2S)-1-oxo-1-[[(3R,4R)-2-oxo-4-phenoxyazetidin-3-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 44577213
(9S,12S,15S)-15-acetamido-12-(methoxymethyl)-11,14-dioxo-N-(2,2,2-trifluoroethyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
CID 138550210
(7S,10S)-N-cyclopentyl-10-[2-(4-fluorophenyl)ethyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 138549997
(7S,10S)-10-[2-(4-fluorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]-9,12-dioxo-2-oxa-8,11-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-7-carboxamide
CID 138550002
(9S,12S,15S)-15-(3-methoxypropanoylamino)-11,14-dioxo-12-(2-phenylethyl)-N-(3,3,3-trifluoropropyl)-2-oxa-10,13-diazatricyclo[15.3.1.13,7]docosa-1(20),3,5,7(22),17(21),18-hexaene-9-carboxamide
CID 168419522
Cbz-Gly-Phe-OPfp
CID 134873010
methyl (9S,12S)-4-methoxy-12-[methyl(phenylmethoxycarbonyl)amino]-11-oxo-2-oxa-10-azatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxylate
CID 15031517

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate (CID 11420189) is benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate is O=C(CNC(=O)OCc1ccccc1)NC(Cc1cc(F)cc(OCc2ccccc2)c1)C1CO1.
What is the InChIKey of benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate?
The InChIKey is HTAANHIFWXOHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c28-22-11-21(12-23(14-22)33-16-19-7-3-1-4-8-19)13-24(25-18-34-25)30-26(31)15-29-27(32)35-17-20-9-5-2-6-10-20/h1-12,14,24-25H,13,15-18H2,(H,29,32)(H,30,31).
What are the key properties of benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate has a molecular weight of 478.52 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[2-(3-fluoro-5-phenylmethoxyphenyl)-1-(oxiran-2-yl)ethyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 11420189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).