(3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol

C26H30N2O6S — CID 5327377

IUPAC(3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol
SMILESCN1C(COc2ccccc2)C(O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C26H30N2O6S/c1-27-23(18-33-21-13-7-3-8-14-21)25(29)26(30)24(19-34-22-15-9-4-10-16-22)28(35(27,31)32)17-20-11-5-2-6-12-20/h2-16,23-26,29-30H,17-19H2,1H3/t23?,24-,25?,26+/m0/s1
InChIKeyJGESUXRXNORBLL-DOWAUTBPSA-N
MW498.60 g/mol
LogP2.30
Rot. Bonds8

About (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol

(3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol (PubChem CID 5327377) has the molecular formula C26H30N2O6S and a molecular weight of 498.60 g/mol. Its IUPAC name is (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol.

Molecular Properties

Compound Name(3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol
PubChem CID5327377
Molecular FormulaC26H30N2O6S
Molecular Weight498.60 g/mol
Exact Mass498.18
IUPAC Name(3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol
SMILESCN1C(COc2ccccc2)C(O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O
InChIInChI=1S/C26H30N2O6S/c1-27-23(18-33-21-13-7-3-8-14-21)25(29)26(30)24(19-34-22-15-9-4-10-16-22)28(35(27,31)32)17-20-11-5-2-6-12-20/h2-16,23-26,29-30H,17-19H2,1H3/t23?,24-,25?,26+/m0/s1
InChIKeyJGESUXRXNORBLL-DOWAUTBPSA-N
XLogP2.30
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol?
The IUPAC name of (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol (CID 5327377) is (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol.
What is the SMILES notation for (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol?
The canonical SMILES for (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol is CN1C(COc2ccccc2)C(O)[C@H](O)[C@H](COc2ccccc2)N(Cc2ccccc2)S1(=O)=O.
What is the InChIKey of (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol?
The InChIKey is JGESUXRXNORBLL-DOWAUTBPSA-N. The full InChI is InChI=1S/C26H30N2O6S/c1-27-23(18-33-21-13-7-3-8-14-21)25(29)26(30)24(19-34-22-15-9-4-10-16-22)28(35(27,31)32)17-20-11-5-2-6-12-20/h2-16,23-26,29-30H,17-19H2,1H3/t23?,24-,25?,26+/m0/s1.
What are the key properties of (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol?
(3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol has a molecular weight of 498.60 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-benzyl-7-methyl-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepane-4,5-diol is sourced from PubChem (CID 5327377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).