3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide

C23H25N3O5 — CID 59068162

IUPAC3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
InChIInChI=1S/C23H25N3O5/c1-23(2,3)16(12-27)26-22(31)14-10-7-11-15(19(14)28)25-18-17(20(29)21(18)30)24-13-8-5-4-6-9-13/h4-11,16,24-25,27-28H,12H2,1-3H3,(H,26,31)/t16-/m1/s1
InChIKeyXPZBGEPOLMVXEI-MRXNPFEDSA-N
MW423.47 g/mol
LogP2.61
Rot. Bonds7

About 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide

3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide (PubChem CID 59068162) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
PubChem CID59068162
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide
SMILESCC(C)(C)[C@@H](CO)NC(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O
InChIInChI=1S/C23H25N3O5/c1-23(2,3)16(12-27)26-22(31)14-10-7-11-15(19(14)28)25-18-17(20(29)21(18)30)24-13-8-5-4-6-9-13/h4-11,16,24-25,27-28H,12H2,1-3H3,(H,26,31)/t16-/m1/s1
InChIKeyXPZBGEPOLMVXEI-MRXNPFEDSA-N
XLogP2.61
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide?
The IUPAC name of 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide (CID 59068162) is 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide.
What is the SMILES notation for 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide?
The canonical SMILES for 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide is CC(C)(C)[C@@H](CO)NC(=O)c1cccc(Nc2c(Nc3ccccc3)c(=O)c2=O)c1O.
What is the InChIKey of 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide?
The InChIKey is XPZBGEPOLMVXEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)16(12-27)26-22(31)14-10-7-11-15(19(14)28)25-18-17(20(29)21(18)30)24-13-8-5-4-6-9-13/h4-11,16,24-25,27-28H,12H2,1-3H3,(H,26,31)/t16-/m1/s1.
What are the key properties of 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide?
3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide has a molecular weight of 423.47 g/mol, XLogP of 2.61, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-anilino-3,4-dioxocyclobuten-1-yl)amino]-2-hydroxy-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide is sourced from PubChem (CID 59068162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).