3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

C23H26N6O4 — CID 22591827

IUPAC3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1cccnc1
InChIInChI=1S/C23H26N6O4/c30-20-10-16(22(33)28-19(12-21(31)32)15-4-2-7-24-13-15)14-29(20)18-6-1-5-17(11-18)27-23-25-8-3-9-26-23/h1-2,4-7,11,13,16,19H,3,8-10,12,14H2,(H,28,33)(H,31,32)(H2,25,26,27)
InChIKeyIJIQSYZFWKZVHL-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.53
Rot. Bonds7

About 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid

3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (PubChem CID 22591827) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
PubChem CID22591827
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1cccnc1
InChIInChI=1S/C23H26N6O4/c30-20-10-16(22(33)28-19(12-21(31)32)15-4-2-7-24-13-15)14-29(20)18-6-1-5-17(11-18)27-23-25-8-3-9-26-23/h1-2,4-7,11,13,16,19H,3,8-10,12,14H2,(H,28,33)(H,31,32)(H2,25,26,27)
InChIKeyIJIQSYZFWKZVHL-UHFFFAOYSA-N
XLogP1.53
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid (CID 22591827) is 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is O=C(O)CC(NC(=O)C1CC(=O)N(c2cccc(NC3=NCCCN3)c2)C1)c1cccnc1.
What is the InChIKey of 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
The InChIKey is IJIQSYZFWKZVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O4/c30-20-10-16(22(33)28-19(12-21(31)32)15-4-2-7-24-13-15)14-29(20)18-6-1-5-17(11-18)27-23-25-8-3-9-26-23/h1-2,4-7,11,13,16,19H,3,8-10,12,14H2,(H,28,33)(H,31,32)(H2,25,26,27).
What are the key properties of 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid?
3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid has a molecular weight of 450.50 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-oxo-1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]pyrrolidine-3-carbonyl]amino]-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 22591827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).