[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

C23H34N2O5 — CID 55925700

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC2CCCCC2)C(C)C)cc1
InChIInChI=1S/C23H34N2O5/c1-5-29-19-13-11-17(12-14-19)22(27)25-20(15(2)3)23(28)30-16(4)21(26)24-18-9-7-6-8-10-18/h11-16,18,20H,5-10H2,1-4H3,(H,24,26)(H,25,27)/t16?,20-/m0/s1
InChIKeyJHPZVUMLUSJQOQ-FZCLLLDFSA-N
MW418.53 g/mol
LogP3.22
Rot. Bonds9

About [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55925700) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55925700
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
SMILESCCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC2CCCCC2)C(C)C)cc1
InChIInChI=1S/C23H34N2O5/c1-5-29-19-13-11-17(12-14-19)22(27)25-20(15(2)3)23(28)30-16(4)21(26)24-18-9-7-6-8-10-18/h11-16,18,20H,5-10H2,1-4H3,(H,24,26)(H,25,27)/t16?,20-/m0/s1
InChIKeyJHPZVUMLUSJQOQ-FZCLLLDFSA-N
XLogP3.22
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate 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

N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567266
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55390523
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305857
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 7567214
ethyl 4-[[2-[(2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]amino]piperidine-1-carboxylate
CID 34430459
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (2R)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 26006641
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoate
CID 8563198
N-[1-(4-cyclopentylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55584110
[1-(cyclopropylcarbamoylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55936232
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55937766
4-ethoxy-N-[3-methyl-1-[(2-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120600670

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate (CID 55925700) is [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is CCOc1ccc(C(=O)N[C@H](C(=O)OC(C)C(=O)NC2CCCCC2)C(C)C)cc1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is JHPZVUMLUSJQOQ-FZCLLLDFSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-5-29-19-13-11-17(12-14-19)22(27)25-20(15(2)3)23(28)30-16(4)21(26)24-18-9-7-6-8-10-18/h11-16,18,20H,5-10H2,1-4H3,(H,24,26)(H,25,27)/t16?,20-/m0/s1.
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 418.53 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] (2S)-2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55925700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).