2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid

C18H21N5O4 — CID 120698405

About 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid

2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid (PubChem CID 120698405) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
• PubChem CID: 120698405
• Molecular Formula: C18H21N5O4
• Molecular Weight: 371.40 g/mol
• Exact Mass: 371.16
• IUPAC Name: 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid
• SMILES: Cc1ccc(CN2C(=O)CCC2C(=O)NCc2cn(CC(=O)O)nn2)cc1
• InChI: InChI=1S/C18H21N5O4/c1-12-2-4-13(5-3-12)9-23-15(6-7-16(23)24)18(27)19-8-14-10-22(21-20-14)11-17(25)26/h2-5,10,15H,6-9,11H2,1H3,(H,19,27)(H,25,26)
• InChIKey: PMOGLCUDGSAULT-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.40
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid?

The IUPAC name of 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid (CID 120698405) is 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid is Cc1ccc(CN2C(=O)CCC2C(=O)NCc2cn(CC(=O)O)nn2)cc1.

What is the InChIKey of 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid?

The InChIKey is PMOGLCUDGSAULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-12-2-4-13(5-3-12)9-23-15(6-7-16(23)24)18(27)19-8-14-10-22(21-20-14)11-17(25)26/h2-5,10,15H,6-9,11H2,1H3,(H,19,27)(H,25,26).

What are the key properties of 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid?

2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid has a molecular weight of 371.40 g/mol, XLogP of 0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carbonyl]amino]methyl]triazol-1-yl]acetic acid is sourced from PubChem (CID 120698405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).