[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C27H22N2O6 — CID 46789929

IUPAC[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H22N2O6/c1-15(30)21(13-16-7-3-2-4-8-16)29-22(31)14-35-27(34)20-12-11-19-23(24(20)28)26(33)18-10-6-5-9-17(18)25(19)32/h2-12,21H,13-14,28H2,1H3,(H,29,31)
InChIKeyPYDVUQGHSHATFL-UHFFFAOYSA-N
MW470.48 g/mol
LogP2.52
Rot. Bonds7

About [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 46789929) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID46789929
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C27H22N2O6/c1-15(30)21(13-16-7-3-2-4-8-16)29-22(31)14-35-27(34)20-12-11-19-23(24(20)28)26(33)18-10-6-5-9-17(18)25(19)32/h2-12,21H,13-14,28H2,1H3,(H,29,31)
InChIKeyPYDVUQGHSHATFL-UHFFFAOYSA-N
XLogP2.52
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754493
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754492
(2-anilino-2-oxoethyl) 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 7754519
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-methoxybenzoate
CID 7811805
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-amino-4-chlorobenzoate
CID 7864614
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-ethylsulfonylbenzoate
CID 8857117
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878337
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 46793438
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804609
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxybenzoate
CID 7862103
[2-oxo-2-[[(2R)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-phenoxybenzoate
CID 7838118
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3,4-difluorobenzoate
CID 46816147

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 46789929) is [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is CC(=O)C(Cc1ccccc1)NC(=O)COC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is PYDVUQGHSHATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c1-15(30)21(13-16-7-3-2-4-8-16)29-22(31)14-35-27(34)20-12-11-19-23(24(20)28)26(33)18-10-6-5-9-17(18)25(19)32/h2-12,21H,13-14,28H2,1H3,(H,29,31).
What are the key properties of [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 470.48 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 46789929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).