[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

C25H29FN2O5 — CID 42930994

IUPAC[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)NC(C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C25H29FN2O5/c1-4-32-20-8-6-5-7-19(20)23(29)28-21(15(2)3)25(31)33-22(24(30)27-18-13-14-18)16-9-11-17(26)12-10-16/h5-12,15,18,21-22H,4,13-14H2,1-3H3,(H,27,30)(H,28,29)
InChIKeySSFMJDVRLRMMKE-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.54
Rot. Bonds10

About [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 42930994) has the molecular formula C25H29FN2O5 and a molecular weight of 456.51 g/mol. Its IUPAC name is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID42930994
Molecular FormulaC25H29FN2O5
Molecular Weight456.51 g/mol
Exact Mass456.21
IUPAC Name[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccccc1C(=O)NC(C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C25H29FN2O5/c1-4-32-20-8-6-5-7-19(20)23(29)28-21(15(2)3)25(31)33-22(24(30)27-18-13-14-18)16-9-11-17(26)12-10-16/h5-12,15,18,21-22H,4,13-14H2,1-3H3,(H,27,30)(H,28,29)
InChIKeySSFMJDVRLRMMKE-UHFFFAOYSA-N
XLogP3.54
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 16591547
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 16600141
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55390523
2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 86980944
[1-oxo-1-(propylamino)propan-2-yl] (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 18231292
2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2712700
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8563198
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 16589188
(2-amino-2-oxoethyl) (2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7568691
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 16588990
N-[(2S)-1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 9208969

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate (CID 42930994) is [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccccc1C(=O)NC(C(=O)OC(C(=O)NC1CC1)c1ccc(F)cc1)C(C)C.
What is the InChIKey of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is SSFMJDVRLRMMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O5/c1-4-32-20-8-6-5-7-19(20)23(29)28-21(15(2)3)25(31)33-22(24(30)27-18-13-14-18)16-9-11-17(26)12-10-16/h5-12,15,18,21-22H,4,13-14H2,1-3H3,(H,27,30)(H,28,29).
What are the key properties of [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 456.51 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 42930994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).