N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide

C22H33N3O8 — CID 172857791

IUPACN-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide
SMILESCCCCC(=O)NCCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C22H33N3O8/c1-3-4-5-17(28)23-11-10-18(29)25-14-6-8-15(9-7-14)32-22-19(24-13(2)27)21(31)20(30)16(12-26)33-22/h6-9,16,19-22,26,30-31H,3-5,10-12H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)/t16-,19-,20+,21-,22-/m1/s1
InChIKeyYYIOZEMHWQSAAI-RECXWPGBSA-N
MW467.52 g/mol
LogP-0.36
Rot. Bonds11

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

N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide (PubChem CID 172857791) has the molecular formula C22H33N3O8 and a molecular weight of 467.52 g/mol. Its IUPAC name is N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide.

Molecular Properties

Compound NameN-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide
PubChem CID172857791
Molecular FormulaC22H33N3O8
Molecular Weight467.52 g/mol
Exact Mass467.23
IUPAC NameN-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide
SMILESCCCCC(=O)NCCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)cc1
InChIInChI=1S/C22H33N3O8/c1-3-4-5-17(28)23-11-10-18(29)25-14-6-8-15(9-7-14)32-22-19(24-13(2)27)21(31)20(30)16(12-26)33-22/h6-9,16,19-22,26,30-31H,3-5,10-12H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)/t16-,19-,20+,21-,22-/m1/s1
InChIKeyYYIOZEMHWQSAAI-RECXWPGBSA-N
XLogP-0.36
TPSA166.45 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 3126957
N-[(2S,3S,4R,5R,6R)-2-(4-acetamidophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124724080
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
N-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methylphenoxy)oxan-3-yl]acetamide
CID 124762777
(Z)-N-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]octadec-13-enamide
CID 101464827
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 6542879
N-[(3S)-2-(4-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 153314272
N-[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894252
N-[(2R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-methoxyphenoxy)oxan-3-yl]acetamide
CID 70894255
N-[2-(4-formylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 5134324
N-[(2R,3R,4S,5S,6S)-2-(4-chlorophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11907266
N-[(2S,3S,4R,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenoxyoxan-3-yl]acetamide
CID 71717834

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide?
The IUPAC name of N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide (CID 172857791) is N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide.
What is the SMILES notation for N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide?
The canonical SMILES for N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide is CCCCC(=O)NCCC(=O)Nc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide?
The InChIKey is YYIOZEMHWQSAAI-RECXWPGBSA-N. The full InChI is InChI=1S/C22H33N3O8/c1-3-4-5-17(28)23-11-10-18(29)25-14-6-8-15(9-7-14)32-22-19(24-13(2)27)21(31)20(30)16(12-26)33-22/h6-9,16,19-22,26,30-31H,3-5,10-12H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)/t16-,19-,20+,21-,22-/m1/s1.
What are the key properties of N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide?
N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide has a molecular weight of 467.52 g/mol, XLogP of -0.36, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]pentanamide is sourced from PubChem (CID 172857791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).