6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid

C33H33F3N8O4 — CID 19106910

About 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid

6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid (PubChem CID 19106910) has the molecular formula C33H33F3N8O4 and a molecular weight of 662.67 g/mol. Its IUPAC name is 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid
• PubChem CID: 19106910
• Molecular Formula: C33H33F3N8O4
• Molecular Weight: 662.67 g/mol
• Exact Mass: 662.26
• IUPAC Name: 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid
• SMILES: CCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)NCCCCCC(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H33F3N8O4/c1-2-9-26-38-31(43-19-8-12-25(43)29(47)33(34,35)36)28(32(48)37-18-7-3-4-13-27(45)46)44(26)20-21-14-16-22(17-15-21)23-10-5-6-11-24(23)30-39-41-42-40-30/h5-6,8,10-12,14-17,19H,2-4,7,9,13,18,20H2,1H3,(H,37,48)(H,45,46)(H,39,40,41,42)
• InChIKey: CNBVYBGGKQEWSU-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 160.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.67
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid (CID 19106910) is 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid is CCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)NCCCCCC(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid?

The InChIKey is CNBVYBGGKQEWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O4/c1-2-9-26-38-31(43-19-8-12-25(43)29(47)33(34,35)36)28(32(48)37-18-7-3-4-13-27(45)46)44(26)20-21-14-16-22(17-15-21)23-10-5-6-11-24(23)30-39-41-42-40-30/h5-6,8,10-12,14-17,19H,2-4,7,9,13,18,20H2,1H3,(H,37,48)(H,45,46)(H,39,40,41,42).

What are the key properties of 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid?

6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid has a molecular weight of 662.67 g/mol, XLogP of 5.64, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 19106910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).