4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid

C35H37N3O5 — CID 66899209

About 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid

4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid (PubChem CID 66899209) has the molecular formula C35H37N3O5 and a molecular weight of 579.70 g/mol. Its IUPAC name is 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 66899209
• Molecular Formula: C35H37N3O5
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.27
• IUPAC Name: 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid
• SMILES: CC1c2cccc(NC(=O)C(c3ccc(CN4N=C(c5ccccc5)OCC4=O)cc3)C3CCCC3)c2CC1(C)C(=O)O
• InChI: InChI=1S/C35H37N3O5/c1-22-27-13-8-14-29(28(27)19-35(22,2)34(41)42)36-32(40)31(24-9-6-7-10-24)25-17-15-23(16-18-25)20-38-30(39)21-43-33(37-38)26-11-4-3-5-12-26/h3-5,8,11-18,22,24,31H,6-7,9-10,19-21H2,1-2H3,(H,36,40)(H,41,42)
• InChIKey: SHIWFSAVTYSHSC-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 108.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid (CID 66899209) is 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid?

The canonical SMILES for 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid is CC1c2cccc(NC(=O)C(c3ccc(CN4N=C(c5ccccc5)OCC4=O)cc3)C3CCCC3)c2CC1(C)C(=O)O.

What is the InChIKey of 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid?

The InChIKey is SHIWFSAVTYSHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5/c1-22-27-13-8-14-29(28(27)19-35(22,2)34(41)42)36-32(40)31(24-9-6-7-10-24)25-17-15-23(16-18-25)20-38-30(39)21-43-33(37-38)26-11-4-3-5-12-26/h3-5,8,11-18,22,24,31H,6-7,9-10,19-21H2,1-2H3,(H,36,40)(H,41,42).

What are the key properties of 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid?

4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 579.70 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-cyclopentyl-2-[4-[(5-oxo-2-phenyl-1,3,4-oxadiazin-4-yl)methyl]phenyl]acetyl]amino]-1,2-dimethyl-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 66899209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).