N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide

C19H34N2O11 — CID 171123275

IUPACN-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](OC(CO)CO)[C@@H]2NC(C)=O)O[C@@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H34N2O11/c1-7-14(26)16(28)12(20-9(3)24)18(29-7)32-17-13(21-10(4)25)19(30-8(2)15(17)27)31-11(5-22)6-23/h7-8,11-19,22-23,26-28H,5-6H2,1-4H3,(H,20,24)(H,21,25)/t7-,8+,12-,13+,14+,15-,16-,17+,18-,19-/m0/s1
InChIKeyGHVSEEPOHRBOMZ-DNVPKWHFSA-N
MW466.48 g/mol
LogP-3.68
Rot. Bonds8

About N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide

N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide (PubChem CID 171123275) has the molecular formula C19H34N2O11 and a molecular weight of 466.48 g/mol. Its IUPAC name is N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
PubChem CID171123275
Molecular FormulaC19H34N2O11
Molecular Weight466.48 g/mol
Exact Mass466.22
IUPAC NameN-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](OC(CO)CO)[C@@H]2NC(C)=O)O[C@@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H34N2O11/c1-7-14(26)16(28)12(20-9(3)24)18(29-7)32-17-13(21-10(4)25)19(30-8(2)15(17)27)31-11(5-22)6-23/h7-8,11-19,22-23,26-28H,5-6H2,1-4H3,(H,20,24)(H,21,25)/t7-,8+,12-,13+,14+,15-,16-,17+,18-,19-/m0/s1
InChIKeyGHVSEEPOHRBOMZ-DNVPKWHFSA-N
XLogP-3.68
TPSA196.27 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.48
LogP ≤ 5-3.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3S,4S,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide
CID 156615851
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91850175
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5S,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(1-hydroxy-3-oxopropan-2-yl)oxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171123434
N-[(2S,3R,4R,5S,6R)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-[(2R,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91856472
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2S,3R,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
CID 10384317
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-3-yl]acetamide
CID 91860873
(2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid
CID 171126572
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 91853010
N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-[(1R)-1-[(2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67680734
N-[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 156616209
[(2R,3S,4R,5R,6S)-5-acetamido-4-[(2S,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methyl acetate
CID 156616040
N-[(2R,5S)-2-[(2S,4S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58741227

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide (CID 171123275) is N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](C)O[C@@H](OC(CO)CO)[C@@H]2NC(C)=O)O[C@@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide?
The InChIKey is GHVSEEPOHRBOMZ-DNVPKWHFSA-N. The full InChI is InChI=1S/C19H34N2O11/c1-7-14(26)16(28)12(20-9(3)24)18(29-7)32-17-13(21-10(4)25)19(30-8(2)15(17)27)31-11(5-22)6-23/h7-8,11-19,22-23,26-28H,5-6H2,1-4H3,(H,20,24)(H,21,25)/t7-,8+,12-,13+,14+,15-,16-,17+,18-,19-/m0/s1.
What are the key properties of N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide?
N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide has a molecular weight of 466.48 g/mol, XLogP of -3.68, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S,5S,6S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-(1,3-dihydroxypropan-2-yloxy)-5-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]acetamide is sourced from PubChem (CID 171123275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).