[(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate

C25H24N2O6 — CID 144971594

IUPAC[(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate
SMILESNC(=O)C1=CN([C@@H]2O[C@H](COC(=O)c3ccccc3)CC2OC(=O)c2ccccc2)C=CC1
InChIInChI=1S/C25H24N2O6/c26-22(28)19-12-7-13-27(15-19)23-21(33-25(30)18-10-5-2-6-11-18)14-20(32-23)16-31-24(29)17-8-3-1-4-9-17/h1-11,13,15,20-21,23H,12,14,16H2,(H2,26,28)/t20-,21?,23+/m0/s1
InChIKeyGUSQZYDUAURELZ-AXUWQRLWSA-N
MW448.48 g/mol
LogP2.77
Rot. Bonds7

About [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate

[(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 144971594) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID144971594
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate
SMILESNC(=O)C1=CN([C@@H]2O[C@H](COC(=O)c3ccccc3)CC2OC(=O)c2ccccc2)C=CC1
InChIInChI=1S/C25H24N2O6/c26-22(28)19-12-7-13-27(15-19)23-21(33-25(30)18-10-5-2-6-11-18)14-20(32-23)16-31-24(29)17-8-3-1-4-9-17/h1-11,13,15,20-21,23H,12,14,16H2,(H2,26,28)/t20-,21?,23+/m0/s1
InChIKeyGUSQZYDUAURELZ-AXUWQRLWSA-N
XLogP2.77
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 124869792
[(2S,4R,5R)-4-benzoyloxy-5-bromooxolan-2-yl]methyl benzoate
CID 70401992
[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(5-acetamido-6-acetyloxy-4-benzoyloxyoxan-2-yl)methyl benzoate
CID 71171088
[(2R,3R,4R,6R)-3,4-dibenzoyloxy-6-hydroperoxyoxan-2-yl]methyl benzoate
CID 134928682
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
CID 154954348
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
CID 102148599
[(2R,3R,4S,6R)-3,4-dibenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 70579927
[(2R,3S,4R)-3,4-dibenzoyloxy-6-chlorooxan-2-yl]methyl benzoate
CID 102523716

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate (CID 144971594) is [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate is NC(=O)C1=CN([C@@H]2O[C@H](COC(=O)c3ccccc3)CC2OC(=O)c2ccccc2)C=CC1.
What is the InChIKey of [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is GUSQZYDUAURELZ-AXUWQRLWSA-N. The full InChI is InChI=1S/C25H24N2O6/c26-22(28)19-12-7-13-27(15-19)23-21(33-25(30)18-10-5-2-6-11-18)14-20(32-23)16-31-24(29)17-8-3-1-4-9-17/h1-11,13,15,20-21,23H,12,14,16H2,(H2,26,28)/t20-,21?,23+/m0/s1.
What are the key properties of [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate?
[(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 448.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-benzoyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 144971594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).