N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide

C9H18N2O5 — CID 25220908

IUPACN-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)NC[C@H]1O
InChIInChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6-,7+,8-,9-/m1/s1
InChIKeyRJAFVDFBXXHCRJ-SYHAXYEDSA-N
MW234.25 g/mol
LogP-3.46
Rot. Bonds2

About N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide

N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide (PubChem CID 25220908) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide
PubChem CID25220908
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC NameN-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)NC[C@H]1O
InChIInChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6-,7+,8-,9-/m1/s1
InChIKeyRJAFVDFBXXHCRJ-SYHAXYEDSA-N
XLogP-3.46
TPSA122.05 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500234.25
LogP ≤ 5-3.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide with MolForge

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Related Compounds

2-Acetamido-1,5-imino-1,2,5-trideoxy-D-glucitol
CID 122617
N-[(3s,4r,5r,6s)-4,5,6-Trihydroxyazepan-3-Yl]acetamide
CID 42632559
2-Deoxy-2-acetamido-mannitol
CID 449222
N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 452004
N-[1-(7-aminoheptyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide, 2
CID 50997770
N-[(3S,4R,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide
CID 70681301
GlyTouCan:G55226UG
CID 257003
N-[(3R,4S,5R,6S,7S)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide
CID 70683401
N-[(3S,4R,5R,6S,7R)-3,5,6-trihydroxy-7-methoxyazepan-4-yl]acetamide
CID 70683402
N-[(3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
CID 71747145
N-Acetylgalactosaminitol
CID 165880
N-[(3S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-1-ium-3-yl]acetamide
CID 40510335

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide?
The IUPAC name of N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide (CID 25220908) is N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide.
What is the SMILES notation for N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide?
The canonical SMILES for N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)NC[C@H]1O.
What is the InChIKey of N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide?
The InChIKey is RJAFVDFBXXHCRJ-SYHAXYEDSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-4(13)11-7-6(14)2-10-5(3-12)8(15)9(7)16/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6-,7+,8-,9-/m1/s1.
What are the key properties of N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide?
N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide has a molecular weight of 234.25 g/mol, XLogP of -3.46, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide is sourced from PubChem (CID 25220908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).