[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate

C24H22Br2N2O7 — CID 126842600

IUPAC[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate
SMILESCC1CN([C@H]2C[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](COC(=O)c3ccc(Br)cc3)O2)C(=O)NC1=O
InChIInChI=1S/C24H22Br2N2O7/c1-13-11-28(24(32)27-21(13)29)20-10-18(35-23(31)15-4-8-17(26)9-5-15)19(34-20)12-33-22(30)14-2-6-16(25)7-3-14/h2-9,13,18-20H,10-12H2,1H3,(H,27,29,32)/t13?,18-,19+,20+/m0/s1
InChIKeyWBXOEJKTSMFKBH-CIYXUHDXSA-N
MW610.26 g/mol
LogP3.90
Rot. Bonds6

About [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate

[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate (PubChem CID 126842600) has the molecular formula C24H22Br2N2O7 and a molecular weight of 610.26 g/mol. Its IUPAC name is [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate
PubChem CID126842600
Molecular FormulaC24H22Br2N2O7
Molecular Weight610.26 g/mol
Exact Mass607.98
IUPAC Name[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate
SMILESCC1CN([C@H]2C[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](COC(=O)c3ccc(Br)cc3)O2)C(=O)NC1=O
InChIInChI=1S/C24H22Br2N2O7/c1-13-11-28(24(32)27-21(13)29)20-10-18(35-23(31)15-4-8-17(26)9-5-15)19(34-20)12-33-22(30)14-2-6-16(25)7-3-14/h2-9,13,18-20H,10-12H2,1H3,(H,27,29,32)/t13?,18-,19+,20+/m0/s1
InChIKeyWBXOEJKTSMFKBH-CIYXUHDXSA-N
XLogP3.90
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.26
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate with MolForge

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Related Compounds

[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 178185965
[(2R,3S,5R)-5-[(5S)-5-hydroxy-2-oxoazepan-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 164598749
[(2R,5R)-3-(4-methylbenzoyl)oxy-5-(2-oxo-1H-imidazol-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 170680182
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 15612836
[(2R,3S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-3-yl] acetate
CID 146674809
[(5R)-3-(4-chlorobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)oxolan-2-yl]methyl 4-chlorobenzoate
CID 170585260
[(2R,3S)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 90969634
[(2S,3R,5S)-5-(5-iodo-2,4-dioxopyrimidin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 170630455
[(2R,3S,5R)-3-benzoyloxy-5-(2,4,6-trioxo-1,3,5-triazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 10718495
1-[(2R,4S,5S)-5-(fluoromethyl)-4-hydroxyoxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 156594917
[(2R,3S,5R)-5-(4-fluorophenyl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 11247871
[(2R,3S)-5-chloro-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 12907234

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate?
The IUPAC name of [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate (CID 126842600) is [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate.
What is the SMILES notation for [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate?
The canonical SMILES for [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate is CC1CN([C@H]2C[C@H](OC(=O)c3ccc(Br)cc3)[C@@H](COC(=O)c3ccc(Br)cc3)O2)C(=O)NC1=O.
What is the InChIKey of [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate?
The InChIKey is WBXOEJKTSMFKBH-CIYXUHDXSA-N. The full InChI is InChI=1S/C24H22Br2N2O7/c1-13-11-28(24(32)27-21(13)29)20-10-18(35-23(31)15-4-8-17(26)9-5-15)19(34-20)12-33-22(30)14-2-6-16(25)7-3-14/h2-9,13,18-20H,10-12H2,1H3,(H,27,29,32)/t13?,18-,19+,20+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate?
[(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate has a molecular weight of 610.26 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-(4-bromobenzoyl)oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl 4-bromobenzoate is sourced from PubChem (CID 126842600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).