3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide

C16H22N2O6S2 — CID 102410804

IUPAC3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide
SMILESC=CC(CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SSc1ccccn1
InChIInChI=1S/C16H22N2O6S2/c1-2-9(25-26-12-5-3-4-6-17-12)7-11(20)18-16-15(23)14(22)13(21)10(8-19)24-16/h2-6,9-10,13-16,19,21-23H,1,7-8H2,(H,18,20)/t9?,10-,13-,14+,15-,16-/m1/s1
InChIKeyPUPSMUWRFZSOFY-YBYIMDBESA-N
MW402.49 g/mol
LogP-0.32
Rot. Bonds8

About 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide

3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide (PubChem CID 102410804) has the molecular formula C16H22N2O6S2 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide.

Molecular Properties

Compound Name3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide
PubChem CID102410804
Molecular FormulaC16H22N2O6S2
Molecular Weight402.49 g/mol
Exact Mass402.09
IUPAC Name3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide
SMILESC=CC(CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SSc1ccccn1
InChIInChI=1S/C16H22N2O6S2/c1-2-9(25-26-12-5-3-4-6-17-12)7-11(20)18-16-15(23)14(22)13(21)10(8-19)24-16/h2-6,9-10,13-16,19,21-23H,1,7-8H2,(H,18,20)/t9?,10-,13-,14+,15-,16-/m1/s1
InChIKeyPUPSMUWRFZSOFY-YBYIMDBESA-N
XLogP-0.32
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide?
The IUPAC name of 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide (CID 102410804) is 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide.
What is the SMILES notation for 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide?
The canonical SMILES for 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide is C=CC(CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)SSc1ccccn1.
What is the InChIKey of 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide?
The InChIKey is PUPSMUWRFZSOFY-YBYIMDBESA-N. The full InChI is InChI=1S/C16H22N2O6S2/c1-2-9(25-26-12-5-3-4-6-17-12)7-11(20)18-16-15(23)14(22)13(21)10(8-19)24-16/h2-6,9-10,13-16,19,21-23H,1,7-8H2,(H,18,20)/t9?,10-,13-,14+,15-,16-/m1/s1.
What are the key properties of 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide?
3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide has a molecular weight of 402.49 g/mol, XLogP of -0.32, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-2-yldisulfanyl)-N-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enamide is sourced from PubChem (CID 102410804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).