5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C30H41ClN2O11 — CID 91185171

IUPAC5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCC[C@@H](O)C[C@@H](O)CC(=O)OCOC(=O)NCCOCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)OC)C(C)=N1
InChIInChI=1S/C30H41ClN2O11/c1-5-9-19(34)14-20(35)15-24(36)43-17-44-30(39)32-12-13-41-16-23-27(29(38)42-6-2)26(21-10-7-8-11-22(21)31)25(18(3)33-23)28(37)40-4/h7-8,10-11,19-20,25-26,34-35H,5-6,9,12-17H2,1-4H3,(H,32,39)/t19-,20-,25?,26?/m1/s1
InChIKeyBVSHHUMUILDCKW-WSQGFLFRSA-N
MW641.11 g/mol
LogP3.05
Rot. Bonds17

About 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 91185171) has the molecular formula C30H41ClN2O11 and a molecular weight of 641.11 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID91185171
Molecular FormulaC30H41ClN2O11
Molecular Weight641.11 g/mol
Exact Mass640.24
IUPAC Name5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCC[C@@H](O)C[C@@H](O)CC(=O)OCOC(=O)NCCOCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)OC)C(C)=N1
InChIInChI=1S/C30H41ClN2O11/c1-5-9-19(34)14-20(35)15-24(36)43-17-44-30(39)32-12-13-41-16-23-27(29(38)42-6-2)26(21-10-7-8-11-22(21)31)25(18(3)33-23)28(37)40-4/h7-8,10-11,19-20,25-26,34-35H,5-6,9,12-17H2,1-4H3,(H,32,39)/t19-,20-,25?,26?/m1/s1
InChIKeyBVSHHUMUILDCKW-WSQGFLFRSA-N
XLogP3.05
TPSA179.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.11
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-O-ethyl 3-O-methyl 6-[2-(carbamothioylamino)ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54080638
5-O-ethyl 3-O-methyl 6-[2-[[(4S)-4-amino-5-ethoxy-5-oxopentanoyl]amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54079956
5-O-ethyl 3-O-methyl 6-[2-[benzyl(methyl)amino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54221998
5-O-ethyl 3-O-methyl 6-[2-[4-(5-amino-2-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54411258
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[[2-hydroxy-2-methyl-3-(1,2,4-triazol-1-yl)propoxy]methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54547757
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-(4-hydroxybut-2-ynoxymethyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54194832
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[2-[2-[(2-nitrophenyl)methylamino]ethoxy]ethoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54269058
5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54277360
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-6-[(2-hydroxy-2-methyl-3-pyridin-2-ylpropoxy)methyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54491771
5-O-ethyl 3-O-methyl 6-[(4-amino-4-oxobut-2-ynoxy)methyl]-4-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54492910
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-[(5-methyl-1,3,4-thiadiazol-2-yl)methoxymethyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 57071468
2-[2-[[4-[(2-chlorophenyl)methyl]-5-ethoxycarbonyl-3-methoxycarbonyl-2-methyl-3,4-dihydropyridin-6-yl]methoxy]ethylamino]butanedioic acid
CID 91615914

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 91185171) is 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCC[C@@H](O)C[C@@H](O)CC(=O)OCOC(=O)NCCOCC1=C(C(=O)OCC)C(c2ccccc2Cl)C(C(=O)OC)C(C)=N1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BVSHHUMUILDCKW-WSQGFLFRSA-N. The full InChI is InChI=1S/C30H41ClN2O11/c1-5-9-19(34)14-20(35)15-24(36)43-17-44-30(39)32-12-13-41-16-23-27(29(38)42-6-2)26(21-10-7-8-11-22(21)31)25(18(3)33-23)28(37)40-4/h7-8,10-11,19-20,25-26,34-35H,5-6,9,12-17H2,1-4H3,(H,32,39)/t19-,20-,25?,26?/m1/s1.
What are the key properties of 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 641.11 g/mol, XLogP of 3.05, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-6-[2-[[(3R,5R)-3,5-dihydroxyoctanoyl]oxymethoxycarbonylamino]ethoxymethyl]-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 91185171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).