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

C27H28N4O5 — CID 88545399

IUPAC3-[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
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN4C(=O)CCC4C3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C27H28N4O5/c1-2-19(16-7-4-3-5-8-16)28-22-23(26(35)25(22)34)29-20-10-6-9-18(24(20)33)27(36)30-13-14-31-17(15-30)11-12-21(31)32/h3-10,17,19,28-29,33H,2,11-15H2,1H3/t17?,19-/m1/s1
InChIKeyLSGPHXIKTKNTHQ-WHCXFUJUSA-N
MW488.54 g/mol
LogP2.74
Rot. Bonds7

About 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

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 (PubChem CID 88545399) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID88545399
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3-[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
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN4C(=O)CCC4C3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C27H28N4O5/c1-2-19(16-7-4-3-5-8-16)28-22-23(26(35)25(22)34)29-20-10-6-9-18(24(20)33)27(36)30-13-14-31-17(15-30)11-12-21(31)32/h3-10,17,19,28-29,33H,2,11-15H2,1H3/t17?,19-/m1/s1
InChIKeyLSGPHXIKTKNTHQ-WHCXFUJUSA-N
XLogP2.74
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 52.74
H-Bond Donors ≤ 53
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

1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
4-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]morpholine-2-carboxylic acid
CID 58736438
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-(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-[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
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-[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
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-[[(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
[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite
CID 177176769
2-(2,3-difluorobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82855932

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN4C(=O)CCC4C3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is LSGPHXIKTKNTHQ-WHCXFUJUSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-2-19(16-7-4-3-5-8-16)28-22-23(26(35)25(22)34)29-20-10-6-9-18(24(20)33)27(36)30-13-14-31-17(15-30)11-12-21(31)32/h3-10,17,19,28-29,33H,2,11-15H2,1H3/t17?,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 488.54 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88545399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).