N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide

C21H30N2O11 — CID 118714730

IUPACN-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O
InChIInChI=1S/C21H30N2O11/c1-9(26)22-14-16(28)18(12(8-25)32-20(14)31)34-21-17(29)13(15(27)11(7-24)33-21)23-19(30)10-5-3-2-4-6-10/h2-6,11-18,20-21,24-25,27-29,31H,7-8H2,1H3,(H,22,26)(H,23,30)/t11-,12-,13+,14-,15+,16-,17-,18-,20?,21+/m1/s1
InChIKeyJFFBUTBBFNFRHC-UDQBKWEMSA-N
MW486.47 g/mol
LogP-3.82
Rot. Bonds7

About N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide

N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide (PubChem CID 118714730) has the molecular formula C21H30N2O11 and a molecular weight of 486.47 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
PubChem CID118714730
Molecular FormulaC21H30N2O11
Molecular Weight486.47 g/mol
Exact Mass486.18
IUPAC NameN-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O
InChIInChI=1S/C21H30N2O11/c1-9(26)22-14-16(28)18(12(8-25)32-20(14)31)34-21-17(29)13(15(27)11(7-24)33-21)23-19(30)10-5-3-2-4-6-10/h2-6,11-18,20-21,24-25,27-29,31H,7-8H2,1H3,(H,22,26)(H,23,30)/t11-,12-,13+,14-,15+,16-,17-,18-,20?,21+/m1/s1
InChIKeyJFFBUTBBFNFRHC-UDQBKWEMSA-N
XLogP-3.82
TPSA207.27 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500486.47
LogP ≤ 5-3.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Analyze N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The IUPAC name of N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide (CID 118714730) is N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide.
What is the SMILES notation for N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The canonical SMILES for N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](NC(=O)c3ccccc3)[C@H]2O)[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
The InChIKey is JFFBUTBBFNFRHC-UDQBKWEMSA-N. The full InChI is InChI=1S/C21H30N2O11/c1-9(26)22-14-16(28)18(12(8-25)32-20(14)31)34-21-17(29)13(15(27)11(7-24)33-21)23-19(30)10-5-3-2-4-6-10/h2-6,11-18,20-21,24-25,27-29,31H,7-8H2,1H3,(H,22,26)(H,23,30)/t11-,12-,13+,14-,15+,16-,17-,18-,20?,21+/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide?
N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide has a molecular weight of 486.47 g/mol, XLogP of -3.82, 7 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]benzamide is sourced from PubChem (CID 118714730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).