N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

C23H35N3O10S — CID 24776266

IUPACN-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C23H35N3O10S/c1-11(29)25-16-18(31)20(14(10-28)35-21(16)33-2)36-22-19(32)15(17(30)13(9-27)34-22)26-23(37)24-8-12-6-4-3-5-7-12/h3-7,13-22,27-28,30-32H,8-10H2,1-2H3,(H,25,29)(H2,24,26,37)/t13-,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1
InChIKeyFCQHDVADRMDQKU-SHZLENRDSA-N
MW545.61 g/mol
LogP-2.93
Rot. Bonds9

About N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (PubChem CID 24776266) has the molecular formula C23H35N3O10S and a molecular weight of 545.61 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
PubChem CID24776266
Molecular FormulaC23H35N3O10S
Molecular Weight545.61 g/mol
Exact Mass545.20
IUPAC NameN-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
SMILESCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O
InChIInChI=1S/C23H35N3O10S/c1-11(29)25-16-18(31)20(14(10-28)35-21(16)33-2)36-22-19(32)15(17(30)13(9-27)34-22)26-23(37)24-8-12-6-4-3-5-7-12/h3-7,13-22,27-28,30-32H,8-10H2,1-2H3,(H,25,29)(H2,24,26,37)/t13-,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1
InChIKeyFCQHDVADRMDQKU-SHZLENRDSA-N
XLogP-2.93
TPSA191.23 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.61
LogP ≤ 5-2.93
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide (CID 24776266) is N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=S)NCc3ccccc3)[C@H]2O)[C@H](O)[C@H]1NC(C)=O.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
The InChIKey is FCQHDVADRMDQKU-SHZLENRDSA-N. The full InChI is InChI=1S/C23H35N3O10S/c1-11(29)25-16-18(31)20(14(10-28)35-21(16)33-2)36-22-19(32)15(17(30)13(9-27)34-22)26-23(37)24-8-12-6-4-3-5-7-12/h3-7,13-22,27-28,30-32H,8-10H2,1-2H3,(H,25,29)(H2,24,26,37)/t13-,14-,15+,16-,17+,18-,19-,20-,21-,22+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide has a molecular weight of 545.61 g/mol, XLogP of -2.93, 9 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-(benzylcarbamothioylamino)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide is sourced from PubChem (CID 24776266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).