[(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate

C23H26N4O5 — CID 88724282

IUPAC[(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCN(CC(=O)C(Cc1cccnc1)NC(=O)c1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C23H26N4O5/c1-27(23(31)32-22(30)18-10-6-12-25-18)15-20(28)19(13-16-7-5-11-24-14-16)26-21(29)17-8-3-2-4-9-17/h2-5,7-9,11,14,18-19,25H,6,10,12-13,15H2,1H3,(H,26,29)/t18-,19?/m0/s1
InChIKeyOGGGILKMZUIAGW-OYKVQYDMSA-N
MW438.48 g/mol
LogP1.34
Rot. Bonds8

About [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate

[(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 88724282) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID88724282
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name[(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate
SMILESCN(CC(=O)C(Cc1cccnc1)NC(=O)c1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C23H26N4O5/c1-27(23(31)32-22(30)18-10-6-12-25-18)15-20(28)19(13-16-7-5-11-24-14-16)26-21(29)17-8-3-2-4-9-17/h2-5,7-9,11,14,18-19,25H,6,10,12-13,15H2,1H3,(H,26,29)/t18-,19?/m0/s1
InChIKeyOGGGILKMZUIAGW-OYKVQYDMSA-N
XLogP1.34
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate (CID 88724282) is [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate is CN(CC(=O)C(Cc1cccnc1)NC(=O)c1ccccc1)C(=O)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is OGGGILKMZUIAGW-OYKVQYDMSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-27(23(31)32-22(30)18-10-6-12-25-18)15-20(28)19(13-16-7-5-11-24-14-16)26-21(29)17-8-3-2-4-9-17/h2-5,7-9,11,14,18-19,25H,6,10,12-13,15H2,1H3,(H,26,29)/t18-,19?/m0/s1.
What are the key properties of [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate?
[(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-benzamido-2-oxo-4-pyridin-3-ylbutyl)-methylcarbamoyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 88724282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).