[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate

C22H24N2O6 — CID 569846

IUPAC[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
SMILESO=C(CCCCCCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O6/c25-19(23-29-21(27)17-11-5-3-6-12-17)15-9-1-2-10-16-20(26)24-30-22(28)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H,23,25)(H,24,26)
InChIKeyPGGKLQYJCJJCSH-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.10
Rot. Bonds9

About [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate

[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate (PubChem CID 569846) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate.

Molecular Properties

Compound Name[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
PubChem CID569846
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate
SMILESO=C(CCCCCCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1
InChIInChI=1S/C22H24N2O6/c25-19(23-29-21(27)17-11-5-3-6-12-17)15-9-1-2-10-16-20(26)24-30-22(28)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H,23,25)(H,24,26)
InChIKeyPGGKLQYJCJJCSH-UHFFFAOYSA-N
XLogP3.10
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7-naphthalen-1-ylheptanoylamino) benzoate
CID 18979137
bis[(8-anilino-8-oxooctanoyl)amino] hexanedioate
CID 66574923
dibenzoyl octanedioate
CID 175475842
[3-(5-hydroxypentanoylamino)propylamino] benzoate
CID 126587234
[2-(2-aminoacetyl)hydrazinyl] benzoate
CID 129196534
[[(4S)-4-amino-5-oxo-5-pyrrolidin-1-ylpentanoyl]amino] benzoate;hydrochloride
CID 154704636
[(2-methoxy-2-oxoacetyl)amino] benzoate
CID 152508358
10-N',10-N'-dibenzoyldecanedihydrazide
CID 175365921
(1-ethoxyethenylamino) benzoate
CID 123459166
[[(2S)-2-amino-3-hydroxypropanoyl]amino] benzoate
CID 86740598
[(8-anilino-8-oxooctanoyl)amino] 3-phenylpropanoate
CID 11589333
N-[6-(hydroxyamino)-6-oxohexoxy]benzamide
CID 71520627

Frequently Asked Questions

What is the IUPAC name of [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate?
The IUPAC name of [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate (CID 569846) is [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate.
What is the SMILES notation for [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate?
The canonical SMILES for [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate is O=C(CCCCCCC(=O)NOC(=O)c1ccccc1)NOC(=O)c1ccccc1.
What is the InChIKey of [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate?
The InChIKey is PGGKLQYJCJJCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c25-19(23-29-21(27)17-11-5-3-6-12-17)15-9-1-2-10-16-20(26)24-30-22(28)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H,23,25)(H,24,26).
What are the key properties of [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate?
[[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate has a molecular weight of 412.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[8-(benzoyloxyamino)-8-oxooctanoyl]amino] benzoate is sourced from PubChem (CID 569846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).