5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid

C29H33F3N6O2 — CID 59658027

About 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid

5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid (PubChem CID 59658027) has the molecular formula C29H33F3N6O2 and a molecular weight of 554.62 g/mol. Its IUPAC name is 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid
• PubChem CID: 59658027
• Molecular Formula: C29H33F3N6O2
• Molecular Weight: 554.62 g/mol
• Exact Mass: 554.26
• IUPAC Name: 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid
• SMILES: [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CCCCC(=O)O)CCC3)c2ncn(C)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F3N6O2/c1-4-37(11-6-5-10-27(39)40)26-15-22-9-7-8-21(22)14-23(26)18-38(28-34-19-36(3)35-28)17-20-12-24(29(30,31)32)16-25(13-20)33-2/h12-16,19H,4-11,17-18H2,1,3H3,(H,39,40)
• InChIKey: GTAOTHCKLWCNPF-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 78.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid?

The IUPAC name of 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid (CID 59658027) is 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid.

What is the SMILES notation for 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid?

The canonical SMILES for 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid is [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CCCCC(=O)O)CCC3)c2ncn(C)n2)cc(C(F)(F)F)c1.

What is the InChIKey of 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid?

The InChIKey is GTAOTHCKLWCNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2/c1-4-37(11-6-5-10-27(39)40)26-15-22-9-7-8-21(22)14-23(26)18-38(28-34-19-36(3)35-28)17-20-12-24(29(30,31)32)16-25(13-20)33-2/h12-16,19H,4-11,17-18H2,1,3H3,(H,39,40).

What are the key properties of 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid?

5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid has a molecular weight of 554.62 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[ethyl-[6-[[[3-isocyano-5-(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]amino]pentanoic acid is sourced from PubChem (CID 59658027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).