[(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate

C28H29BrN2O3 — CID 10815845

IUPAC[(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](Br)Cc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H29BrN2O3/c1-20(32)34-27-25(18-22-13-7-3-8-14-22)31(19-23-15-9-4-10-16-23)28(33)30-26(27)24(29)17-21-11-5-2-6-12-21/h2-16,24-27H,17-19H2,1H3,(H,30,33)/t24-,25+,26+,27-/m0/s1
InChIKeyRGBQIFIEWDIAID-YAOOYPAMSA-N
MW521.46 g/mol
LogP5.13
Rot. Bonds8

About [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate

[(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate (PubChem CID 10815845) has the molecular formula C28H29BrN2O3 and a molecular weight of 521.46 g/mol. Its IUPAC name is [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate.

Molecular Properties

Compound Name[(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate
PubChem CID10815845
Molecular FormulaC28H29BrN2O3
Molecular Weight521.46 g/mol
Exact Mass520.14
IUPAC Name[(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](Br)Cc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C28H29BrN2O3/c1-20(32)34-27-25(18-22-13-7-3-8-14-22)31(19-23-15-9-4-10-16-23)28(33)30-26(27)24(29)17-21-11-5-2-6-12-21/h2-16,24-27H,17-19H2,1H3,(H,30,33)/t24-,25+,26+,27-/m0/s1
InChIKeyRGBQIFIEWDIAID-YAOOYPAMSA-N
XLogP5.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate
CID 10817971
3-benzyl-2-oxo-5-propan-2-ylimidazolidine-4-carboxylic acid
CID 66523901
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
(4,7-dibenzyl-6-hydroxy-2-oxo-1,3-diazepan-5-yl) acetate
CID 22089000
[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
[(2R,3R,4S)-4-acetyloxy-1-benzyl-5-oxo-2-prop-2-enylpyrrolidin-3-yl] acetate
CID 102012893
(4R,5R,6R)-4-benzyl-6-[(1S)-1-bromo-2-phenylethyl]-5-hydroxy-1,3-bis[(3-hydroxyphenyl)methyl]-1,3-diazinan-2-one
CID 21146999
[(1R,4R,6S,7R)-2-benzyl-7-bromo-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
CID 10616952
methyl (2S,4S)-4-acetyloxy-1-benzyl-5-oxopyrrolidine-2-carboxylate
CID 11312347
[(2R,3S)-2-benzyl-1-ethoxy-4-oxoazetidin-3-yl] acetate
CID 70202991
methyl (2E)-2-[(5R,6S)-5-acetyloxy-6-(acetyloxymethyl)-1-benzylpiperidin-2-ylidene]acetate
CID 10714503
(3aR,6aR)-4-benzyl-3,3a,6,6a-tetrahydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 99646895

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate?
The IUPAC name of [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate (CID 10815845) is [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate.
What is the SMILES notation for [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate?
The canonical SMILES for [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate is CC(=O)O[C@@H]1[C@@H]([C@@H](Br)Cc2ccccc2)NC(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate?
The InChIKey is RGBQIFIEWDIAID-YAOOYPAMSA-N. The full InChI is InChI=1S/C28H29BrN2O3/c1-20(32)34-27-25(18-22-13-7-3-8-14-22)31(19-23-15-9-4-10-16-23)28(33)30-26(27)24(29)17-21-11-5-2-6-12-21/h2-16,24-27H,17-19H2,1H3,(H,30,33)/t24-,25+,26+,27-/m0/s1.
What are the key properties of [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate?
[(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate has a molecular weight of 521.46 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate is sourced from PubChem (CID 10815845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).