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

C26H27N3O6 — CID 58736707

IUPAC1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCC(C(=O)O)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C26H27N3O6/c1-2-18(15-7-4-3-5-8-15)27-20-21(24(32)23(20)31)28-19-10-6-9-17(22(19)30)25(33)29-13-11-16(12-14-29)26(34)35/h3-10,16,18,27-28,30H,2,11-14H2,1H3,(H,34,35)/t18-/m1/s1
InChIKeyHLPQMYVRSNTANU-GOSISDBHSA-N
MW477.52 g/mol
LogP3.23
Rot. Bonds8

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

1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid (PubChem CID 58736707) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
PubChem CID58736707
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC Name1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCC(C(=O)O)CC3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C26H27N3O6/c1-2-18(15-7-4-3-5-8-15)27-20-21(24(32)23(20)31)28-19-10-6-9-17(22(19)30)25(33)29-13-11-16(12-14-29)26(34)35/h3-10,16,18,27-28,30H,2,11-14H2,1H3,(H,34,35)/t18-/m1/s1
InChIKeyHLPQMYVRSNTANU-GOSISDBHSA-N
XLogP3.23
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.23
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

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-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 58736729
4-(dimethylcarbamoyl)-1-[3-[[3,4-dioxo-2-(1-phenylpropylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperazine-2-carboxylic acid
CID 88939971
3-[[(1R)-1-cyclohexa-1,3-dien-1-ylpropyl]amino]-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 163844490
3-[3-(azepane-1-carbonyl)-2-hydroxyanilino]-4-[[(1R)-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
CID 58736566
5-[2-hydroxy-3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]anilino]-2-methyl-4-(1-phenylpropylamino)-1H-pyridazine-3,6-dione
CID 20772808
3-[3-(8-azaspiro[4.5]decane-8-carbonyl)-2-methoxyanilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
CID 88545381
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
3-anilino-4-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]cyclobut-3-ene-1,2-dione
CID 59068176
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-methoxybenzoic acid
CID 88545400

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid (CID 58736707) is 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCC(C(=O)O)CC3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid?
The InChIKey is HLPQMYVRSNTANU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-2-18(15-7-4-3-5-8-15)27-20-21(24(32)23(20)31)28-19-10-6-9-17(22(19)30)25(33)29-13-11-16(12-14-29)26(34)35/h3-10,16,18,27-28,30H,2,11-14H2,1H3,(H,34,35)/t18-/m1/s1.
What are the key properties of 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid?
1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid has a molecular weight of 477.52 g/mol, XLogP of 3.23, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 58736707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).