3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide

C28H27N3O5 — CID 58736690

IUPAC3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(CC)c3cccc(O)c3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C28H27N3O5/c1-3-21(17-10-6-5-7-11-17)29-23-24(27(35)26(23)34)30-22-15-9-14-20(25(22)33)28(36)31(4-2)18-12-8-13-19(32)16-18/h5-16,21,29-30,32-33H,3-4H2,1-2H3/t21-/m1/s1
InChIKeyOVUDLHDUCJWGGH-OAQYLSRUSA-N
MW485.54 g/mol
LogP4.67
Rot. Bonds9

About 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide

3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide (PubChem CID 58736690) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
PubChem CID58736690
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N(CC)c3cccc(O)c3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C28H27N3O5/c1-3-21(17-10-6-5-7-11-17)29-23-24(27(35)26(23)34)30-22-15-9-14-20(25(22)33)28(36)31(4-2)18-12-8-13-19(32)16-18/h5-16,21,29-30,32-33H,3-4H2,1-2H3/t21-/m1/s1
InChIKeyOVUDLHDUCJWGGH-OAQYLSRUSA-N
XLogP4.67
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[[2-[1-(3-methoxyphenyl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 10159324
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-[[2-[[(1S)-1-(furan-2-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736186
tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
CID 58418488
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400
3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 123899939
3-[[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)propylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736368
2-hydroxy-N,N-dimethyl-3-[[1-methyl-3,6-dioxo-2-phenyl-5-[[(1R)-1-phenylpropyl]amino]pyridazin-4-yl]amino]benzamide
CID 59996766
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
3-[[3,4-dioxo-2-(pent-1-en-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10291137

Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide?
The IUPAC name of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide (CID 58736690) is 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide.
What is the SMILES notation for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide?
The canonical SMILES for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide is CC[C@@H](Nc1c(Nc2cccc(C(=O)N(CC)c3cccc(O)c3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide?
The InChIKey is OVUDLHDUCJWGGH-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-3-21(17-10-6-5-7-11-17)29-23-24(27(35)26(23)34)30-22-15-9-14-20(25(22)33)28(36)31(4-2)18-12-8-13-19(32)16-18/h5-16,21,29-30,32-33H,3-4H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide?
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide has a molecular weight of 485.54 g/mol, XLogP of 4.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide is sourced from PubChem (CID 58736690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).