3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide

C20H19N3O4 — CID 10155713

IUPAC3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(N)=O)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C20H19N3O4/c1-2-13(11-7-4-3-5-8-11)22-15-16(19(26)18(15)25)23-14-10-6-9-12(17(14)24)20(21)27/h3-10,13,22-24H,2H2,1H3,(H2,21,27)/t13-/m1/s1
InChIKeyGTMFFNSWMUCQIO-CYBMUJFWSA-N
MW365.39 g/mol
LogP2.39
Rot. Bonds7

About 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide

3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide (PubChem CID 10155713) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide.

Molecular Properties

Compound Name3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide
PubChem CID10155713
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide
SMILESCC[C@@H](Nc1c(Nc2cccc(C(N)=O)c2O)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C20H19N3O4/c1-2-13(11-7-4-3-5-8-11)22-15-16(19(26)18(15)25)23-14-10-6-9-12(17(14)24)20(21)27/h3-10,13,22-24H,2H2,1H3,(H2,21,27)/t13-/m1/s1
InChIKeyGTMFFNSWMUCQIO-CYBMUJFWSA-N
XLogP2.39
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.39
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide?
The IUPAC name of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide (CID 10155713) is 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide.
What is the SMILES notation for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide?
The canonical SMILES for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide is CC[C@@H](Nc1c(Nc2cccc(C(N)=O)c2O)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide?
The InChIKey is GTMFFNSWMUCQIO-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-2-13(11-7-4-3-5-8-11)22-15-16(19(26)18(15)25)23-14-10-6-9-12(17(14)24)20(21)27/h3-10,13,22-24H,2H2,1H3,(H2,21,27)/t13-/m1/s1.
What are the key properties of 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide?
3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide has a molecular weight of 365.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,4-dioxo-2-[[(1R)-1-phenylpropyl]amino]cyclobuten-1-yl]amino]-2-hydroxybenzamide is sourced from PubChem (CID 10155713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).