[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C25H30N2O5 — CID 55390523

IUPAC[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OC(C(=O)NC2CC2)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H30N2O5/c1-4-31-20-14-10-18(11-15-20)23(28)27-21(16(2)3)25(30)32-22(17-8-6-5-7-9-17)24(29)26-19-12-13-19/h5-11,14-16,19,21-22H,4,12-13H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyYTGQHTBMUGBDCC-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.40
Rot. Bonds10

About [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55390523) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55390523
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)NC(C(=O)OC(C(=O)NC2CC2)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C25H30N2O5/c1-4-31-20-14-10-18(11-15-20)23(28)27-21(16(2)3)25(30)32-22(17-8-6-5-7-9-17)24(29)26-19-12-13-19/h5-11,14-16,19,21-22H,4,12-13H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyYTGQHTBMUGBDCC-UHFFFAOYSA-N
XLogP3.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate with MolForge

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55925700
N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 42930994
N-[(2S)-1-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 42013988
(2-amino-2-oxo-1-phenylethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 16591629
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 8601135
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 16591547
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate
CID 8600938
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55390523) is [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)NC(C(=O)OC(C(=O)NC2CC2)c2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is YTGQHTBMUGBDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-4-31-20-14-10-18(11-15-20)23(28)27-21(16(2)3)25(30)32-22(17-8-6-5-7-9-17)24(29)26-19-12-13-19/h5-11,14-16,19,21-22H,4,12-13H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 438.52 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55390523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).