3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

C27H31N3O5 — CID 58736729

IUPAC3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCCC3CCO)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C27H31N3O5/c1-2-20(17-9-4-3-5-10-17)28-22-23(26(34)25(22)33)29-21-13-8-12-19(24(21)32)27(35)30-15-7-6-11-18(30)14-16-31/h3-5,8-10,12-13,18,20,28-29,31-32H,2,6-7,11,14-16H2,1H3/t18?,20-/m1/s1
InChIKeyIASZCVXOGPRHLB-ROPPNANJSA-N
MW477.56 g/mol
LogP3.67
Rot. Bonds9

About 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione

3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 58736729) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID58736729
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCCC3CCO)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C27H31N3O5/c1-2-20(17-9-4-3-5-10-17)28-22-23(26(34)25(22)33)29-21-13-8-12-19(24(21)32)27(35)30-15-7-6-11-18(30)14-16-31/h3-5,8-10,12-13,18,20,28-29,31-32H,2,6-7,11,14-16H2,1H3/t18?,20-/m1/s1
InChIKeyIASZCVXOGPRHLB-ROPPNANJSA-N
XLogP3.67
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.67
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

1-[3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzoyl]piperidine-4-carboxylic acid
CID 58736707
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-(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
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-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-N-ethyl-2-hydroxy-N-(3-hydroxyphenyl)benzamide
CID 58736690
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
[1-[3-[[3,4-dioxo-2-(pentan-3-ylamino)cyclobuten-1-yl]amino]-2-hydroxybenzoyl]pyrrolidin-3-yl] thiohypofluorite
CID 177176769
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
2-chloro-1-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylethanone
CID 43245490
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
3-[3-(azetidine-1-carbonyl)-2-hydroxyanilino]-4-[1-(5-methyl-4-propan-2-ylfuran-2-yl)propylamino]cyclobut-3-ene-1,2-dione
CID 74319971

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 58736729) is 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCCC3CCO)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is IASZCVXOGPRHLB-ROPPNANJSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-2-20(17-9-4-3-5-10-17)28-22-23(26(34)25(22)33)29-21-13-8-12-19(24(21)32)27(35)30-15-7-6-11-18(30)14-16-31/h3-5,8-10,12-13,18,20,28-29,31-32H,2,6-7,11,14-16H2,1H3/t18?,20-/m1/s1.
What are the key properties of 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 477.56 g/mol, XLogP of 3.67, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-[2-(2-hydroxyethyl)piperidine-1-carbonyl]anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58736729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).