prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate

C21H28N2O6 — CID 12074072

IUPACprop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate
SMILESC=CCOC(=O)[C@@H](COC)C[C@@H](COCOCC)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H28N2O6/c1-4-10-29-21(25)18(13-26-3)11-19(14-28-15-27-5-2)23-20(24)17-8-6-16(12-22)7-9-17/h4,6-9,18-19H,1,5,10-11,13-15H2,2-3H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyNTNPSHRRYPPSGV-MOPGFXCFSA-N
MW404.46 g/mol
LogP2.05
Rot. Bonds14

About prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate

prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate (PubChem CID 12074072) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate
PubChem CID12074072
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nameprop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate
SMILESC=CCOC(=O)[C@@H](COC)C[C@@H](COCOCC)NC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H28N2O6/c1-4-10-29-21(25)18(13-26-3)11-19(14-28-15-27-5-2)23-20(24)17-8-6-16(12-22)7-9-17/h4,6-9,18-19H,1,5,10-11,13-15H2,2-3H3,(H,23,24)/t18-,19+/m1/s1
InChIKeyNTNPSHRRYPPSGV-MOPGFXCFSA-N
XLogP2.05
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-cyano-N-[4-(hydroxycarbamoyl)-1-(2-methoxyethoxymethoxy)hept-6-en-2-yl]benzamide
CID 22093921
4-cyano-N-[5-(hydroxyamino)-1-(2-methoxyethoxymethoxy)-4-(2-methoxyethoxymethyl)-5-oxopentan-2-yl]benzamide
CID 22093924
4-bromo-N-[1-(ethoxymethoxy)-4-(hydroxycarbamoyl)hept-6-en-2-yl]benzamide
CID 22093902
prop-2-enyl (2R,4S)-5-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethyl)-4-[(4-nitrobenzoyl)amino]pentanoate
CID 59064560
N-(1-chloro-3-methoxypropan-2-yl)-4-cyanobenzamide
CID 106182364
N-[(2S,4S)-5-amino-4-benzyl-1-(ethoxymethoxy)-5-oxopentan-2-yl]-4-(hydroxymethyl)benzamide
CID 70280392
N-but-3-en-2-yl-4-cyanobenzamide
CID 115692147
N-[(2S,4S)-4-benzyl-1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxopentan-2-yl]-4-(2-iodoethynyl)benzamide
CID 22093679
methyl 2-[(4-cyanobenzoyl)amino]butanoate
CID 113252769
4-bromo-N-[(2S,4S)-1-(ethoxymethoxy)-5-(hydroxyamino)-4-methyl-5-oxopentan-2-yl]benzamide
CID 22093737
4-chloro-N-[1-(ethoxymethoxy)-5-(hydroxyamino)-5-oxo-4-(prop-2-ynoxymethyl)pentan-2-yl]benzamide
CID 20590873
N-[(2S,4S)-5-amino-1-(ethoxymethoxy)-4-methyl-5-oxopentan-2-yl]-4-phenoxybenzamide
CID 142214641

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate?
The IUPAC name of prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate (CID 12074072) is prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate.
What is the SMILES notation for prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate?
The canonical SMILES for prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate is C=CCOC(=O)[C@@H](COC)C[C@@H](COCOCC)NC(=O)c1ccc(C#N)cc1.
What is the InChIKey of prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate?
The InChIKey is NTNPSHRRYPPSGV-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-4-10-29-21(25)18(13-26-3)11-19(14-28-15-27-5-2)23-20(24)17-8-6-16(12-22)7-9-17/h4,6-9,18-19H,1,5,10-11,13-15H2,2-3H3,(H,23,24)/t18-,19+/m1/s1.
What are the key properties of prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate?
prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate has a molecular weight of 404.46 g/mol, XLogP of 2.05, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-4-[(4-cyanobenzoyl)amino]-5-(ethoxymethoxy)-2-(methoxymethyl)pentanoate is sourced from PubChem (CID 12074072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).