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

C24H25N3O4 — CID 10136860

IUPAC3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-2-17(15-9-4-3-5-10-15)25-19-20(23(30)22(19)29)26-18-12-8-11-16(21(18)28)24(31)27-13-6-7-14-27/h3-5,8-12,17,25-26,28H,2,6-7,13-14H2,1H3/t17-/m1/s1
InChIKeyPRHPTOABMFCCAL-QGZVFWFLSA-N
MW419.48 g/mol
LogP3.53
Rot. Bonds7

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

3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 10136860) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID10136860
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione
SMILESCC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C24H25N3O4/c1-2-17(15-9-4-3-5-10-15)25-19-20(23(30)22(19)29)26-18-12-8-11-16(21(18)28)24(31)27-13-6-7-14-27/h3-5,8-12,17,25-26,28H,2,6-7,13-14H2,1H3/t17-/m1/s1
InChIKeyPRHPTOABMFCCAL-QGZVFWFLSA-N
XLogP3.53
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Navarixin Anhydrous
CID 9865554
3-(2-(2,2-diethylhydrazinyl)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44626319
(R)-3-(2-(1-(3-fluoro-5-methylphenyl)-2-methylpropylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 44447966
3-(3,4-dioxo-2-(phenylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 9928389
2-hydroxy-3-(2-(isopropylamino)-3,4-dioxocyclobut-1-enylamino)-N,N-dimethylbenzamide
CID 9966717
3-(3,4-dioxo-2-(pentan-3-ylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 9968028
(R)-3-(2-hydroxy-3-(3-hydroxyazetidine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10112905
(S)-3-(2-(2,2-difluoro-1-(5-methylfuran-2-yl)propylamino)-3,4-dioxocyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10127252
5-chloro-3-(3,4-dioxo-2-(phenylamino)cyclobut-1-enylamino)-2-hydroxy-N,N-dimethylbenzamide
CID 10134701
(R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1-enylamino)-2-hydroxybenzamide
CID 10155713
(R)-3-(2-hydroxy-3-((S)-3-(hydroxymethyl)pyrrolidine-1-carbonyl)phenylamino)-4-(1-phenylpropylamino)cyclobut-3-ene-1,2-dione
CID 10161021
(R)-3-(3,4-dioxo-2-(1-phenylpropylamino)cyclobut-1-enylamino)-2-hydroxy-N-isopropyl-N-methylbenzamide
CID 10180509

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione (CID 10136860) is 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCCC3)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is PRHPTOABMFCCAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-17(15-9-4-3-5-10-15)25-19-20(23(30)22(19)29)26-18-12-8-11-16(21(18)28)24(31)27-13-6-7-14-27/h3-5,8-12,17,25-26,28H,2,6-7,13-14H2,1H3/t17-/m1/s1.
What are the key properties of 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione?
3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 419.48 g/mol, XLogP of 3.53, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(pyrrolidine-1-carbonyl)anilino]-4-[[(1R)-1-phenylpropyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10136860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).