3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C20H22N6O4 — CID 22591867

IUPAC3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESNC(N)=Nc1cccc(N2CC(C(=O)NC(CC(=O)O)c3cccnc3)CC2=O)c1
InChIInChI=1S/C20H22N6O4/c21-20(22)24-14-4-1-5-15(8-14)26-11-13(7-17(26)27)19(30)25-16(9-18(28)29)12-3-2-6-23-10-12/h1-6,8,10,13,16H,7,9,11H2,(H,25,30)(H,28,29)(H4,21,22,24)
InChIKeyHFTDHZVOJXJPCD-UHFFFAOYSA-N
MW410.43 g/mol
LogP0.67
Rot. Bonds7

About 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22591867) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22591867
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESNC(N)=Nc1cccc(N2CC(C(=O)NC(CC(=O)O)c3cccnc3)CC2=O)c1
InChIInChI=1S/C20H22N6O4/c21-20(22)24-14-4-1-5-15(8-14)26-11-13(7-17(26)27)19(30)25-16(9-18(28)29)12-3-2-6-23-10-12/h1-6,8,10,13,16H,7,9,11H2,(H,25,30)(H,28,29)(H4,21,22,24)
InChIKeyHFTDHZVOJXJPCD-UHFFFAOYSA-N
XLogP0.67
TPSA164.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22591867) is 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is NC(N)=Nc1cccc(N2CC(C(=O)NC(CC(=O)O)c3cccnc3)CC2=O)c1.
What is the InChIKey of 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is HFTDHZVOJXJPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c21-20(22)24-14-4-1-5-15(8-14)26-11-13(7-17(26)27)19(30)25-16(9-18(28)29)12-3-2-6-23-10-12/h1-6,8,10,13,16H,7,9,11H2,(H,25,30)(H,28,29)(H4,21,22,24).
What are the key properties of 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 410.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(diaminomethylideneamino)phenyl]-5-oxopyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22591867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).