[5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate

C28H34N2O7 — CID 70411762

IUPAC[5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)N[C@H](CO)C(C)C)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H34N2O7/c1-17(2)22(15-31)30-27(32)36-25-18(3)29-19(4)26(37-28(33)34-5)24(25)21-13-9-10-14-23(21)35-16-20-11-7-6-8-12-20/h6-14,17,22,24,29,31H,15-16H2,1-5H3,(H,30,32)/t22-,24?/m1/s1
InChIKeyOGZIAVYVFFZTLP-LETIRJCYSA-N
MW510.59 g/mol
LogP4.94
Rot. Bonds9

About [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate

[5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate (PubChem CID 70411762) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate.

Molecular Properties

Compound Name[5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
PubChem CID70411762
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name[5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
SMILESCOC(=O)OC1=C(C)NC(C)=C(OC(=O)N[C@H](CO)C(C)C)C1c1ccccc1OCc1ccccc1
InChIInChI=1S/C28H34N2O7/c1-17(2)22(15-31)30-27(32)36-25-18(3)29-19(4)26(37-28(33)34-5)24(25)21-13-9-10-14-23(21)35-16-20-11-7-6-8-12-20/h6-14,17,22,24,29,31H,15-16H2,1-5H3,(H,30,32)/t22-,24?/m1/s1
InChIKeyOGZIAVYVFFZTLP-LETIRJCYSA-N
XLogP4.94
TPSA115.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate
CID 70411252
[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(pyridin-2-ylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70411433
[2,6-dimethyl-4-(2-phenylmethoxyphenyl)-5-(2-pyridin-4-ylethylcarbamoyloxy)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70411917
[5-(ethylcarbamoyloxy)-2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70412160
[5-carboxyoxy-2,6-dimethyl-4-[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1,4-dihydropyridin-3-yl] hydrogen carbonate
CID 70449561
5-aminopentyl [2,6-dimethyl-5-nitro-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] carbonate
CID 70380485
2-aminoethyl 5-carbamoyl-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridine-3-carboxylate
CID 67932000
methyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 2888971
[4-(2-benzylsulfanylphenyl)-2,6-dimethyl-5-nitro-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70352309
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
[4-[2-[(2,6-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridin-3-yl] methyl carbonate
CID 70450334
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303

Frequently Asked Questions

What is the IUPAC name of [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The IUPAC name of [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate (CID 70411762) is [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate.
What is the SMILES notation for [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The canonical SMILES for [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate is COC(=O)OC1=C(C)NC(C)=C(OC(=O)N[C@H](CO)C(C)C)C1c1ccccc1OCc1ccccc1.
What is the InChIKey of [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate?
The InChIKey is OGZIAVYVFFZTLP-LETIRJCYSA-N. The full InChI is InChI=1S/C28H34N2O7/c1-17(2)22(15-31)30-27(32)36-25-18(3)29-19(4)26(37-28(33)34-5)24(25)21-13-9-10-14-23(21)35-16-20-11-7-6-8-12-20/h6-14,17,22,24,29,31H,15-16H2,1-5H3,(H,30,32)/t22-,24?/m1/s1.
What are the key properties of [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate?
[5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate has a molecular weight of 510.59 g/mol, XLogP of 4.94, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]carbamoyloxy]-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl] methyl carbonate is sourced from PubChem (CID 70411762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).