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

C9H18N2O5 — CID 45267644

IUPACN-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H18N2O5/c1-4(13)11-5-2-10-6(3-12)8(15)9(16)7(5)14/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6+,7+,8+,9+/m0/s1
InChIKeyBYZRWXDITGCYRJ-XDQCBXAXSA-N
MW234.25 g/mol
LogP-3.46
Rot. Bonds2

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

N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide (PubChem CID 45267644) has the molecular formula C9H18N2O5 and a molecular weight of 234.25 g/mol. Its IUPAC name is N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide
PubChem CID45267644
Molecular FormulaC9H18N2O5
Molecular Weight234.25 g/mol
Exact Mass234.12
IUPAC NameN-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C9H18N2O5/c1-4(13)11-5-2-10-6(3-12)8(15)9(16)7(5)14/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6+,7+,8+,9+/m0/s1
InChIKeyBYZRWXDITGCYRJ-XDQCBXAXSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide (CID 45267644) is N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide is CC(=O)N[C@H]1CN[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide?
The InChIKey is BYZRWXDITGCYRJ-XDQCBXAXSA-N. The full InChI is InChI=1S/C9H18N2O5/c1-4(13)11-5-2-10-6(3-12)8(15)9(16)7(5)14/h5-10,12,14-16H,2-3H2,1H3,(H,11,13)/t5-,6+,7+,8+,9+/m0/s1.
What are the key properties of N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide?
N-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-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-[(3S,4R,5R,6R,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)azepan-3-yl]acetamide is sourced from PubChem (CID 45267644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).