[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

C26H21N3O6 — CID 55319125

IUPAC[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCCNC(=O)NC(=O)C(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C26H21N3O6/c1-2-28-26(34)29-24(32)23(14-8-4-3-5-9-14)35-25(33)18-13-12-17-19(20(18)27)22(31)16-11-7-6-10-15(16)21(17)30/h3-13,23H,2,27H2,1H3,(H2,28,29,32,34)
InChIKeyWUVFIADNDCDGJW-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.79
Rot. Bonds5

About [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate

[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55319125) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
PubChem CID55319125
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
SMILESCCNC(=O)NC(=O)C(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)c1ccccc1
InChIInChI=1S/C26H21N3O6/c1-2-28-26(34)29-24(32)23(14-8-4-3-5-9-14)35-25(33)18-13-12-17-19(20(18)27)22(31)16-11-7-6-10-15(16)21(17)30/h3-13,23H,2,27H2,1H3,(H2,28,29,32,34)
InChIKeyWUVFIADNDCDGJW-UHFFFAOYSA-N
XLogP2.79
TPSA144.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
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'}

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-amino-4-fluorobenzoate
CID 55424594
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-aminobenzoate
CID 7781331
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-fluorobenzoate
CID 7864310
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethylbenzoate
CID 8647828
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methylsulfanylbenzoate
CID 8526571
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] naphthalene-1-carboxylate
CID 7785331
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dimethylbenzoate
CID 7765259
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3,4-trimethoxybenzoate
CID 8611552
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878447
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7775281
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 55316100

Frequently Asked Questions

What is the IUPAC name of [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate (CID 55319125) is [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is CCNC(=O)NC(=O)C(OC(=O)c1ccc2c(c1N)C(=O)c1ccccc1C2=O)c1ccccc1.
What is the InChIKey of [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is WUVFIADNDCDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-2-28-26(34)29-24(32)23(14-8-4-3-5-9-14)35-25(33)18-13-12-17-19(20(18)27)22(31)16-11-7-6-10-15(16)21(17)30/h3-13,23H,2,27H2,1H3,(H2,28,29,32,34).
What are the key properties of [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate?
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 2.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55319125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).