3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate

C38H44N2O13S — CID 70476454

IUPAC3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)OC[C@@H]1S[C@H](CCCOC(=O)C2=C(C)NC(C)=C([N+](=O)[O-])C2c2ccccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H44N2O13S/c1-21-32(33(34(40(46)47)22(2)39-21)28-15-10-11-16-29(28)50-19-27-13-8-7-9-14-27)38(45)48-18-12-17-30-35(51-24(4)42)37(53-26(6)44)36(52-25(5)43)31(54-30)20-49-23(3)41/h7-11,13-16,30-31,33,35-37,39H,12,17-20H2,1-6H3/t30-,31+,33?,35+,36-,37-/m1/s1
InChIKeyRVBITLOQCIGSMQ-UCOOCQFPSA-N
MW768.84 g/mol
LogP4.90
Rot. Bonds15

About 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate

3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 70476454) has the molecular formula C38H44N2O13S and a molecular weight of 768.84 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID70476454
Molecular FormulaC38H44N2O13S
Molecular Weight768.84 g/mol
Exact Mass768.26
IUPAC Name3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
SMILESCC(=O)OC[C@@H]1S[C@H](CCCOC(=O)C2=C(C)NC(C)=C([N+](=O)[O-])C2c2ccccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C38H44N2O13S/c1-21-32(33(34(40(46)47)22(2)39-21)28-15-10-11-16-29(28)50-19-27-13-8-7-9-14-27)38(45)48-18-12-17-30-35(51-24(4)42)37(53-26(6)44)36(52-25(5)43)31(54-30)20-49-23(3)41/h7-11,13-16,30-31,33,35-37,39H,12,17-20H2,1-6H3/t30-,31+,33?,35+,36-,37-/m1/s1
InChIKeyRVBITLOQCIGSMQ-UCOOCQFPSA-N
XLogP4.90
TPSA195.90 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70380485
2-[2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carbonyl]oxy-2-(sulfanylmethyl)butanoic acid
CID 88658585
[1-ethoxy-1-oxo-2-(sulfanylmethyl)butan-2-yl] 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 88658983
3-phenylpropyl 2,6-dimethyl-5-(methylcarbamoyl)-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834154
2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 67932000
methanamine;3-phenylpropyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 19834166
2-phenoxyethyl 2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122629
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851
methyl 4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 13121190
2-methoxyethyl (4R)-2,7,7-trimethyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989652
2-phenylethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 10596738
benzyl (4R)-6-methyl-4-(2-phenylmethoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41072571

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate (CID 70476454) is 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate is CC(=O)OC[C@@H]1S[C@H](CCCOC(=O)C2=C(C)NC(C)=C([N+](=O)[O-])C2c2ccccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is RVBITLOQCIGSMQ-UCOOCQFPSA-N. The full InChI is InChI=1S/C38H44N2O13S/c1-21-32(33(34(40(46)47)22(2)39-21)28-15-10-11-16-29(28)50-19-27-13-8-7-9-14-27)38(45)48-18-12-17-30-35(51-24(4)42)37(53-26(6)44)36(52-25(5)43)31(54-30)20-49-23(3)41/h7-11,13-16,30-31,33,35-37,39H,12,17-20H2,1-6H3/t30-,31+,33?,35+,36-,37-/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate?
3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 768.84 g/mol, XLogP of 4.90, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]propyl 2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70476454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).