2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid

C16H23N5O4 — CID 23500519

IUPAC2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid
SMILESNC(CCCC(c1ncc[nH]1)C1CCCCc2noc(=O)n21)C(=O)O
InChIInChI=1S/C16H23N5O4/c17-11(15(22)23)5-3-4-10(14-18-8-9-19-14)12-6-1-2-7-13-20-25-16(24)21(12)13/h8-12H,1-7,17H2,(H,18,19)(H,22,23)
InChIKeyWGWZJAIAHMNFKW-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.19
Rot. Bonds7

About 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid

2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid (PubChem CID 23500519) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid.

Molecular Properties

Compound Name2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid
PubChem CID23500519
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Name2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid
SMILESNC(CCCC(c1ncc[nH]1)C1CCCCc2noc(=O)n21)C(=O)O
InChIInChI=1S/C16H23N5O4/c17-11(15(22)23)5-3-4-10(14-18-8-9-19-14)12-6-1-2-7-13-20-25-16(24)21(12)13/h8-12H,1-7,17H2,(H,18,19)(H,22,23)
InChIKeyWGWZJAIAHMNFKW-UHFFFAOYSA-N
XLogP1.19
TPSA140.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid?
The IUPAC name of 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid (CID 23500519) is 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid.
What is the SMILES notation for 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid?
The canonical SMILES for 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid is NC(CCCC(c1ncc[nH]1)C1CCCCc2noc(=O)n21)C(=O)O.
What is the InChIKey of 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid?
The InChIKey is WGWZJAIAHMNFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c17-11(15(22)23)5-3-4-10(14-18-8-9-19-14)12-6-1-2-7-13-20-25-16(24)21(12)13/h8-12H,1-7,17H2,(H,18,19)(H,22,23).
What are the key properties of 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid?
2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid has a molecular weight of 349.39 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(1H-imidazol-2-yl)-6-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]oxadiazolo[4,3-a]azepin-5-yl)hexanoic acid is sourced from PubChem (CID 23500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).