3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid

C23H21N3O5 — CID 121269752

IUPAC3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(=O)c(C(=O)NC(c2ccccc2)c2ccccc2)c[nH]1
InChIInChI=1S/C23H21N3O5/c27-19-13-18(23(31)24-12-11-20(28)29)25-14-17(19)22(30)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,21H,11-12H2,(H,24,31)(H,25,27)(H,26,30)(H,28,29)
InChIKeyBFIOODMVCGQUEZ-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.10
Rot. Bonds8

About 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid

3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 121269752) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid
PubChem CID121269752
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(=O)c(C(=O)NC(c2ccccc2)c2ccccc2)c[nH]1
InChIInChI=1S/C23H21N3O5/c27-19-13-18(23(31)24-12-11-20(28)29)25-14-17(19)22(30)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,21H,11-12H2,(H,24,31)(H,25,27)(H,26,30)(H,28,29)
InChIKeyBFIOODMVCGQUEZ-UHFFFAOYSA-N
XLogP2.10
TPSA128.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid (CID 121269752) is 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)c1cc(=O)c(C(=O)NC(c2ccccc2)c2ccccc2)c[nH]1.
What is the InChIKey of 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is BFIOODMVCGQUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c27-19-13-18(23(31)24-12-11-20(28)29)25-14-17(19)22(30)26-21(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,21H,11-12H2,(H,24,31)(H,25,27)(H,26,30)(H,28,29).
What are the key properties of 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid?
3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 419.44 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(benzhydrylcarbamoyl)-4-oxo-1H-pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 121269752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).