ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate

C28H32N2O8 — CID 70411252

IUPACethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate
SMILESCCOC(=O)CCNC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H32N2O8/c1-5-35-23(31)15-16-29-27(32)37-25-18(2)30-19(3)26(38-28(33)34-4)24(25)21-13-9-10-14-22(21)36-17-20-11-7-6-8-12-20/h6-14,24,30H,5,15-17H2,1-4H3,(H,29,32)
InChIKeyDNYZAVIREFQTKG-UHFFFAOYSA-N
MW524.57 g/mol
LogP4.88
Rot. Bonds10

About ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate

ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate (PubChem CID 70411252) has the molecular formula C28H32N2O8 and a molecular weight of 524.57 g/mol. Its IUPAC name is ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate
PubChem CID70411252
Molecular FormulaC28H32N2O8
Molecular Weight524.57 g/mol
Exact Mass524.22
IUPAC Nameethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate
SMILESCCOC(=O)CCNC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H32N2O8/c1-5-35-23(31)15-16-29-27(32)37-25-18(2)30-19(3)26(38-28(33)34-4)24(25)21-13-9-10-14-22(21)36-17-20-11-7-6-8-12-20/h6-14,24,30H,5,15-17H2,1-4H3,(H,29,32)
InChIKeyDNYZAVIREFQTKG-UHFFFAOYSA-N
XLogP4.88
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70411917
[5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70411762
[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70411433
[5-(ethylcarbamoyloxy)-2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70412160
5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70380485
[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 70449561
[4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70352309
2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 67932000
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
ethyl 2-[[(2R)-2-(2-phenylmethoxyphenyl)-1,3-thiazolidine-3-carbonyl]amino]acetate
CID 7297696

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate (CID 70411252) is ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate is CCOC(=O)CCNC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1ccccc1OCc1ccccc1.
What is the InChIKey of ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate?
The InChIKey is DNYZAVIREFQTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O8/c1-5-35-23(31)15-16-29-27(32)37-25-18(2)30-19(3)26(38-28(33)34-4)24(25)21-13-9-10-14-22(21)36-17-20-11-7-6-8-12-20/h6-14,24,30H,5,15-17H2,1-4H3,(H,29,32).
What are the key properties of ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate?
ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate has a molecular weight of 524.57 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate is sourced from PubChem (CID 70411252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).