(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

C39H48N2O10S — CID 501454

IUPAC(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
SMILESCOC(Cc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(C(OC)OC)cc3)S2(=O)=O)cc1)OC
InChIInChI=1S/C39H48N2O10S/c1-46-36(47-2)23-28-15-17-29(18-16-28)24-40-34(26-50-32-11-7-5-8-12-32)37(42)38(43)35(27-51-33-13-9-6-10-14-33)41(52(40,44)45)25-30-19-21-31(22-20-30)39(48-3)49-4/h5-22,34-39,42-43H,23-27H2,1-4H3/t34-,35-,37+,38+/m1/s1
InChIKeyGREJFHUJPFXXMX-PASMDFPHSA-N
MW736.88 g/mol
LogP4.32
Rot. Bonds17

About (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

(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 (PubChem CID 501454) has the molecular formula C39H48N2O10S and a molecular weight of 736.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID501454
Molecular FormulaC39H48N2O10S
Molecular Weight736.88 g/mol
Exact Mass736.30
IUPAC Name(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
SMILESCOC(Cc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(C(OC)OC)cc3)S2(=O)=O)cc1)OC
InChIInChI=1S/C39H48N2O10S/c1-46-36(47-2)23-28-15-17-29(18-16-28)24-40-34(26-50-32-11-7-5-8-12-32)37(42)38(43)35(27-51-33-13-9-6-10-14-33)41(52(40,44)45)25-30-19-21-31(22-20-30)39(48-3)49-4/h5-22,34-39,42-43H,23-27H2,1-4H3/t34-,35-,37+,38+/m1/s1
InChIKeyGREJFHUJPFXXMX-PASMDFPHSA-N
XLogP4.32
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500736.88
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(Cc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(C(OC)OC)cc3)S2(=O)=O)cc1)OC.
What is the InChIKey of (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?
The InChIKey is GREJFHUJPFXXMX-PASMDFPHSA-N. The full InChI is InChI=1S/C39H48N2O10S/c1-46-36(47-2)23-28-15-17-29(18-16-28)24-40-34(26-50-32-11-7-5-8-12-32)37(42)38(43)35(27-51-33-13-9-6-10-14-33)41(52(40,44)45)25-30-19-21-31(22-20-30)39(48-3)49-4/h5-22,34-39,42-43H,23-27H2,1-4H3/t34-,35-,37+,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 736.88 g/mol, XLogP of 4.32, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 501454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).