4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid

C25H25N3O7 — CID 58736438

IUPAC4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOC(C(=O)O)C3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C25H25N3O7/c1-2-16(14-7-4-3-5-8-14)26-19-20(23(31)22(19)30)27-17-10-6-9-15(21(17)29)24(32)28-11-12-35-18(13-28)25(33)34/h3-10,16,18,26-27,29H,2,11-13H2,1H3,(H,33,34)/t16-,18?/m1/s1
InChIKeySLZFVSVBXOZLCH-PYUWXLGESA-N
MW479.49 g/mol
LogP2.22
Rot. Bonds8

About 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid

4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid (PubChem CID 58736438) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
PubChem CID58736438
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOC(C(=O)O)C3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C25H25N3O7/c1-2-16(14-7-4-3-5-8-14)26-19-20(23(31)22(19)30)27-17-10-6-9-15(21(17)29)24(32)28-11-12-35-18(13-28)25(33)34/h3-10,16,18,26-27,29H,2,11-13H2,1H3,(H,33,34)/t16-,18?/m1/s1
InChIKeySLZFVSVBXOZLCH-PYUWXLGESA-N
XLogP2.22
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-hydroxy-3-(4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 123543816
3-[2-hydroxy-3-(6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-4-carbonyl)anilino]-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 78032890
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
3-[2-hydroxy-3-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545399
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736729
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
3-[2-hydroxy-3-(morpholine-4-carbonyl)anilino]-4-[[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 23648965
5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
CID 20772808
3-[3-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl]-2-hydroxyanilino]-4-[1-(5-methylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
CID 135286875
tert-butyl 5-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxyphenyl]-5-oxopentanoate
CID 58418488
[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite
CID 177176769

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid (CID 58736438) is 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOC(C(=O)O)C3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid?
The InChIKey is SLZFVSVBXOZLCH-PYUWXLGESA-N. The full InChI is InChI=1S/C25H25N3O7/c1-2-16(14-7-4-3-5-8-14)26-19-20(23(31)22(19)30)27-17-10-6-9-15(21(17)29)24(32)28-11-12-35-18(13-28)25(33)34/h3-10,16,18,26-27,29H,2,11-13H2,1H3,(H,33,34)/t16-,18?/m1/s1.
What are the key properties of 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid?
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid has a molecular weight of 479.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 58736438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).