methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate

C23H34N2O5 — CID 55808917

IUPACmethyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCCOc1ccc(C(=O)NC(C(=O)NC2(C(=O)OC)CCC(C)CC2)C(C)C)cc1
InChIInChI=1S/C23H34N2O5/c1-6-30-18-9-7-17(8-10-18)20(26)24-19(15(2)3)21(27)25-23(22(28)29-5)13-11-16(4)12-14-23/h7-10,15-16,19H,6,11-14H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyVGNMUSOWSANPOB-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.08
Rot. Bonds8

About methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate

methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 55808917) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate
PubChem CID55808917
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Namemethyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate
SMILESCCOc1ccc(C(=O)NC(C(=O)NC2(C(=O)OC)CCC(C)CC2)C(C)C)cc1
InChIInChI=1S/C23H34N2O5/c1-6-30-18-9-7-17(8-10-18)20(26)24-19(15(2)3)21(27)25-23(22(28)29-5)13-11-16(4)12-14-23/h7-10,15-16,19H,6,11-14H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyVGNMUSOWSANPOB-UHFFFAOYSA-N
XLogP3.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[(2R)-1-(cycloheptylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 26918649
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
4-ethoxy-N-[1-(1-methoxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 42988135
4-ethoxy-N-[1-(1-hydroxypropan-2-ylamino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 78856899
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
(2S)-2-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]propanoic acid
CID 119943039
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
4-ethoxy-N-[3-methyl-1-[(2-methylpiperidin-4-yl)amino]-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120600670
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
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892114
4-ethoxy-N-[(2R)-3-methyl-1-oxo-1-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]butan-2-yl]benzamide
CID 8892113

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate (CID 55808917) is methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate is CCOc1ccc(C(=O)NC(C(=O)NC2(C(=O)OC)CCC(C)CC2)C(C)C)cc1.
What is the InChIKey of methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate?
The InChIKey is VGNMUSOWSANPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-6-30-18-9-7-17(8-10-18)20(26)24-19(15(2)3)21(27)25-23(22(28)29-5)13-11-16(4)12-14-23/h7-10,15-16,19H,6,11-14H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate?
methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 55808917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).