[(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate

C34H35BrN2O4S — CID 10817971

IUPAC[(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](Br)Cc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H35BrN2O4S/c1-26(38)41-34-32(23-28-16-8-3-9-17-28)36(24-29-18-10-4-11-19-29)42(39,40)37(25-30-20-12-5-13-21-30)33(34)31(35)22-27-14-6-2-7-15-27/h2-21,31-34H,22-25H2,1H3/t31-,32+,33+,34-/m0/s1
InChIKeyIOFOCFUNYBFWEK-YLWZKEKXSA-N
MW647.64 g/mol
LogP6.17
Rot. Bonds10

About [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate

[(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate (PubChem CID 10817971) has the molecular formula C34H35BrN2O4S and a molecular weight of 647.64 g/mol. Its IUPAC name is [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate
PubChem CID10817971
Molecular FormulaC34H35BrN2O4S
Molecular Weight647.64 g/mol
Exact Mass646.15
IUPAC Name[(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](Br)Cc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1
InChIInChI=1S/C34H35BrN2O4S/c1-26(38)41-34-32(23-28-16-8-3-9-17-28)36(24-29-18-10-4-11-19-29)42(39,40)37(25-30-20-12-5-13-21-30)33(34)31(35)22-27-14-6-2-7-15-27/h2-21,31-34H,22-25H2,1H3/t31-,32+,33+,34-/m0/s1
InChIKeyIOFOCFUNYBFWEK-YLWZKEKXSA-N
XLogP6.17
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4S,5R,6R)-1,6-dibenzyl-4-[(1S)-1-bromo-2-phenylethyl]-2-oxo-1,3-diazinan-5-yl] acetate
CID 10815845
1-[3-[[(5R,6S)-7-[(3-acetylphenyl)methyl]-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]phenyl]ethanone
CID 5327390
(3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol
CID 5327377
[(2R,3S)-2-benzyl-1-ethoxy-4-oxoazetidin-3-yl] acetate
CID 70202991
(3R,4S,5S,6R)-2-[[4-(2,2-dimethoxyethyl)phenyl]methyl]-7-[[4-(dimethoxymethyl)phenyl]methyl]-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol
CID 501454
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(2R,3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 24827233
3-[[(3R,4R,5R,6S)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide
CID 46936570
(1-benzyl-4-hydroxypyrrolidin-3-yl) acetate
CID 139629969
(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
3-[(4-phenylmethoxyphenyl)methyl]pentane-2,4-dione
CID 10017465
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate?
The IUPAC name of [(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) is [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H]([C@@H](Br)Cc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1Cc1ccccc1.
What is the InChIKey of [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate?
The InChIKey is IOFOCFUNYBFWEK-YLWZKEKXSA-N. The full InChI is InChI=1S/C34H35BrN2O4S/c1-26(38)41-34-32(23-28-16-8-3-9-17-28)36(24-29-18-10-4-11-19-29)42(39,40)37(25-30-20-12-5-13-21-30)33(34)31(35)22-27-14-6-2-7-15-27/h2-21,31-34H,22-25H2,1H3/t31-,32+,33+,34-/m0/s1.
What are the key properties of [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate?
[(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate has a molecular weight of 647.64 g/mol, XLogP of 6.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-2,3,6-tribenzyl-5-[(1S)-1-bromo-2-phenylethyl]-1,1-dioxo-1,2,6-thiadiazinan-4-yl] acetate is sourced from PubChem (CID 10817971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).