5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

C25H33ClN2O7 — CID 10075015

IUPAC5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCNC(=O)OC(C)(C)C)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C25H33ClN2O7/c1-7-34-23(30)21-18(14-33-13-12-27-24(31)35-25(3,4)5)28-15(2)19(22(29)32-6)20(21)16-10-8-9-11-17(16)26/h8-11,20,28H,7,12-14H2,1-6H3,(H,27,31)/t20-/m0/s1
InChIKeyWMUAUPWAHXUTKQ-FQEVSTJZSA-N
MW509.00 g/mol
LogP3.83
Rot. Bonds9

About 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10075015) has the molecular formula C25H33ClN2O7 and a molecular weight of 509.00 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID10075015
Molecular FormulaC25H33ClN2O7
Molecular Weight509.00 g/mol
Exact Mass508.20
IUPAC Name5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(COCCNC(=O)OC(C)(C)C)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C25H33ClN2O7/c1-7-34-23(30)21-18(14-33-13-12-27-24(31)35-25(3,4)5)28-15(2)19(22(29)32-6)20(21)16-10-8-9-11-17(16)26/h8-11,20,28H,7,12-14H2,1-6H3,(H,27,31)/t20-/m0/s1
InChIKeyWMUAUPWAHXUTKQ-FQEVSTJZSA-N
XLogP3.83
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.00
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate 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

3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[2-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 170896890
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-(3,3-dimethylbutoxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 20789398
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl 4-(2-chlorophenyl)-2-[2-[[3-[2-[[4-(2-chlorophenyl)-5-ethoxycarbonyl-3-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylcarbamoyl]benzoyl]amino]ethoxymethyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 142915540
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
CID 76969835
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfinic acid
CID 142915532
3-O-ethyl 5-O-methyl 2-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22841461
(2S)-2-amino-5-[2-[[4-(2-chlorophenyl)-3-ethoxycarbonyl-5-methoxycarbonyl-6-methyl-1,4-dihydropyridin-2-yl]methoxy]ethylamino]-5-oxopentanoic acid
CID 22841460

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 10075015) is 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCNC(=O)OC(C)(C)C)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl.
What is the InChIKey of 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WMUAUPWAHXUTKQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H33ClN2O7/c1-7-34-23(30)21-18(14-33-13-12-27-24(31)35-25(3,4)5)28-15(2)19(22(29)32-6)20(21)16-10-8-9-11-17(16)26/h8-11,20,28H,7,12-14H2,1-6H3,(H,27,31)/t20-/m0/s1.
What are the key properties of 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 509.00 g/mol, XLogP of 3.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl (4S)-4-(2-chlorophenyl)-2-methyl-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10075015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).