N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide

C20H35N3O9 — CID 174180987

IUPACN-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide
SMILESCO[C@H]1C(C)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](OCC(C)=O)OC(C)[C@@H]2N)C(NC(C)=O)[C@H]1O
InChIInChI=1S/C20H35N3O9/c1-8(24)7-29-19-15(23-12(5)26)18(13(21)9(2)30-19)32-20-14(22-11(4)25)16(27)17(28-6)10(3)31-20/h9-10,13-20,27H,7,21H2,1-6H3,(H,22,25)(H,23,26)/t9?,10?,13-,14?,15?,16+,17-,18-,19+,20-/m0/s1
InChIKeyXNRJCAKGNKZVHD-BVHRLBIESA-N
MW461.51 g/mol
LogP-1.82
Rot. Bonds8

About N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide

N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide (PubChem CID 174180987) has the molecular formula C20H35N3O9 and a molecular weight of 461.51 g/mol. Its IUPAC name is N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide
PubChem CID174180987
Molecular FormulaC20H35N3O9
Molecular Weight461.51 g/mol
Exact Mass461.24
IUPAC NameN-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide
SMILESCO[C@H]1C(C)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](OCC(C)=O)OC(C)[C@@H]2N)C(NC(C)=O)[C@H]1O
InChIInChI=1S/C20H35N3O9/c1-8(24)7-29-19-15(23-12(5)26)18(13(21)9(2)30-19)32-20-14(22-11(4)25)16(27)17(28-6)10(3)31-20/h9-10,13-20,27H,7,21H2,1-6H3,(H,22,25)(H,23,26)/t9?,10?,13-,14?,15?,16+,17-,18-,19+,20-/m0/s1
InChIKeyXNRJCAKGNKZVHD-BVHRLBIESA-N
XLogP-1.82
TPSA167.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(2S,3R,4S,5S,6R)-5-amino-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-3-yl]acetamide
CID 91859177
N-[(2S,4R,5S)-4-[(2S,4R,5S)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 166002039
N-[(2R,4R,5S)-5-[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 158807122
N-[(2S,5S,6S)-5-[(2S,4R,5S)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 140525939
(2R,3R,4R,5R,6R)-3-[(2S,3R,4S,5R,6R)-3-acetamido-5-amino-4-hydroxy-6-methyloxan-2-yl]oxy-5-amino-4,6-dihydroxyoxane-2-carboxylic acid
CID 91859486
N-[5-[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 59022417
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5R,6R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxymethyl]-2,4-dihydroxyoxan-3-yl]acetamide
CID 91855629
N-[(2S,4R,5R)-2-(aminomethoxy)-5-hydroxy-6-methyl-4-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 140927646
N-[(2R,4S,5S)-5-[(2S,4S,5R)-3-acetamido-5-[(2S,4S,5S)-3-amino-5-[(2S,4R,5R)-3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 152930772
N-[(2S,4S,5R)-2-[(3R,4R,6R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-3-yl]acetamide
CID 59547393
N-[(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5R,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-2-(2,3-dihydroxypropoxy)-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 171126400
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-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide?
The IUPAC name of N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide (CID 174180987) is N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide is CO[C@H]1C(C)O[C@@H](O[C@@H]2C(NC(C)=O)[C@H](OCC(C)=O)OC(C)[C@@H]2N)C(NC(C)=O)[C@H]1O.
What is the InChIKey of N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide?
The InChIKey is XNRJCAKGNKZVHD-BVHRLBIESA-N. The full InChI is InChI=1S/C20H35N3O9/c1-8(24)7-29-19-15(23-12(5)26)18(13(21)9(2)30-19)32-20-14(22-11(4)25)16(27)17(28-6)10(3)31-20/h9-10,13-20,27H,7,21H2,1-6H3,(H,22,25)(H,23,26)/t9?,10?,13-,14?,15?,16+,17-,18-,19+,20-/m0/s1.
What are the key properties of N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide?
N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide has a molecular weight of 461.51 g/mol, XLogP of -1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,5R)-2-[(3S,4S,6R)-5-acetamido-3-amino-2-methyl-6-(2-oxopropoxy)oxan-4-yl]oxy-4-hydroxy-5-methoxy-6-methyloxan-3-yl]acetamide is sourced from PubChem (CID 174180987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).