2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

C24H27N3O4 — CID 142856752

IUPAC2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(N[C@@H](c3ccccc3)C3(C)CC3)C(O)C2=O)c1O
InChIInChI=1S/C24H27N3O4/c1-24(12-13-24)22(14-8-5-4-6-9-14)26-18-17(20(29)21(18)30)25-16-11-7-10-15(19(16)28)23(31)27(2)3/h4-11,21-22,25-26,28,30H,12-13H2,1-3H3/t21?,22-/m0/s1
InChIKeyJVBPWBIRDKMRJW-KEKNWZKVSA-N
MW421.50 g/mol
LogP2.79
Rot. Bonds7

About 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide

2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (PubChem CID 142856752) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
PubChem CID142856752
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=C(N[C@@H](c3ccccc3)C3(C)CC3)C(O)C2=O)c1O
InChIInChI=1S/C24H27N3O4/c1-24(12-13-24)22(14-8-5-4-6-9-14)26-18-17(20(29)21(18)30)25-16-11-7-10-15(19(16)28)23(31)27(2)3/h4-11,21-22,25-26,28,30H,12-13H2,1-3H3/t21?,22-/m0/s1
InChIKeyJVBPWBIRDKMRJW-KEKNWZKVSA-N
XLogP2.79
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[[3-hydroxy-2-[[(5-methyl-4H-thiopyran-2-yl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142810474
3-[[2-[1-(furan-2-yl)ethylamino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 163443091
2-hydroxy-N,N-dimethyl-3-[[4-oxo-3-[[(1S)-1-phenylpropyl]amino]spiro[bicyclo[3.1.0]hex-2-ene-6,1'-cyclopropane]-2-yl]amino]benzamide
CID 142180683
acetylene;ethane;2-hydroxy-3-[[3-hydroxy-2-[[2-(methylamino)-2-oxoethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142180724
2-hydroxy-3-[[4-hydroxy-3-oxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]benzoic acid
CID 163938649
2-hydroxy-N,N-dimethyl-3-[[2-[[(R)-(1-methylcyclopropyl)-(4-methylfuran-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]benzamide
CID 10410044
3-[[2-[[furan-2-yl(phenyl)methyl]amino]-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810283
3-[[2-[[(Z)-4-(dimethylamino)-2-methoxybut-2-enyl]amino]-3-hydroxy-4-oxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide;ethane;prop-1-yne
CID 142810369
3-[[1-cyclohexyl-2,5-dioxo-4-(propan-2-ylamino)pyrrol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795612
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329
3-[[3,4-dioxo-2-(1-phenylbutan-2-ylamino)cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 10294828
3-[(4-chloro-1-methyl-2,5-dioxopyrrol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 20795719

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide (CID 142856752) is 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=C(N[C@@H](c3ccccc3)C3(C)CC3)C(O)C2=O)c1O.
What is the InChIKey of 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is JVBPWBIRDKMRJW-KEKNWZKVSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(12-13-24)22(14-8-5-4-6-9-14)26-18-17(20(29)21(18)30)25-16-11-7-10-15(19(16)28)23(31)27(2)3/h4-11,21-22,25-26,28,30H,12-13H2,1-3H3/t21?,22-/m0/s1.
What are the key properties of 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide?
2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 421.50 g/mol, XLogP of 2.79, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 142856752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).