tert-butyl 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]hexanoate

C37H41F3N8O4 — CID 19106931

About tert-butyl 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]hexanoate

tert-butyl 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]hexanoate (PubChem CID 19106931) has the molecular formula C37H41F3N8O4 and a molecular weight of 718.78 g/mol. Its IUPAC name is tert-butyl 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]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 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]hexanoate
• PubChem CID: 19106931
• Molecular Formula: C37H41F3N8O4
• Molecular Weight: 718.78 g/mol
• Exact Mass: 718.32
• IUPAC Name: tert-butyl 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]hexanoate
• SMILES: CCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)NCCCCCC(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C37H41F3N8O4/c1-5-12-29-42-34(47-22-11-15-28(47)32(50)37(38,39)40)31(35(51)41-21-10-6-7-16-30(49)52-36(2,3)4)48(29)23-24-17-19-25(20-18-24)26-13-8-9-14-27(26)33-43-45-46-44-33/h8-9,11,13-15,17-20,22H,5-7,10,12,16,21,23H2,1-4H3,(H,41,51)(H,43,44,45,46)
• InChIKey: OFOQJKQDGCMNGJ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 149.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]hexanoate?

The IUPAC name of tert-butyl 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]hexanoate (CID 19106931) is tert-butyl 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]hexanoate.

What is the SMILES notation for tert-butyl 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]hexanoate?

The canonical SMILES for tert-butyl 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]hexanoate is CCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)NCCCCCC(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of tert-butyl 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]hexanoate?

The InChIKey is OFOQJKQDGCMNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F3N8O4/c1-5-12-29-42-34(47-22-11-15-28(47)32(50)37(38,39)40)31(35(51)41-21-10-6-7-16-30(49)52-36(2,3)4)48(29)23-24-17-19-25(20-18-24)26-13-8-9-14-27(26)33-43-45-46-44-33/h8-9,11,13-15,17-20,22H,5-7,10,12,16,21,23H2,1-4H3,(H,41,51)(H,43,44,45,46).

What are the key properties of tert-butyl 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]hexanoate?

tert-butyl 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]hexanoate has a molecular weight of 718.78 g/mol, XLogP of 6.90, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]hexanoate is sourced from PubChem (CID 19106931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).