4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid

C32H32N4O5 — CID 68750029

About 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid

4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 68750029) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid
• PubChem CID: 68750029
• Molecular Formula: C32H32N4O5
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.24
• IUPAC Name: 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid
• SMILES: Cc1cc(CNC(=O)C(c2ccc(Cn3c(=O)[nH]nc(-c4ccccc4)c3=O)cc2)C2CCCC2)ccc1C(=O)O
• InChI: InChI=1S/C32H32N4O5/c1-20-17-22(13-16-26(20)31(39)40)18-33-29(37)27(23-7-5-6-8-23)24-14-11-21(12-15-24)19-36-30(38)28(34-35-32(36)41)25-9-3-2-4-10-25/h2-4,9-17,23,27H,5-8,18-19H2,1H3,(H,33,37)(H,35,41)(H,39,40)
• InChIKey: VVRKXAFQZYPCFP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 134.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid?

The IUPAC name of 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid (CID 68750029) is 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)C(c2ccc(Cn3c(=O)[nH]nc(-c4ccccc4)c3=O)cc2)C2CCCC2)ccc1C(=O)O.

What is the InChIKey of 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid?

The InChIKey is VVRKXAFQZYPCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-20-17-22(13-16-26(20)31(39)40)18-33-29(37)27(23-7-5-6-8-23)24-14-11-21(12-15-24)19-36-30(38)28(34-35-32(36)41)25-9-3-2-4-10-25/h2-4,9-17,23,27H,5-8,18-19H2,1H3,(H,33,37)(H,35,41)(H,39,40).

What are the key properties of 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid?

4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 552.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-cyclopentyl-2-[4-[(3,5-dioxo-6-phenyl-2H-1,2,4-triazin-4-yl)methyl]phenyl]acetyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 68750029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).