tert-butyl 4-[[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]butanoate

C35H37F3N8O4 — CID 19106929

About tert-butyl 4-[[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]butanoate

tert-butyl 4-[[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]butanoate (PubChem CID 19106929) has the molecular formula C35H37F3N8O4 and a molecular weight of 690.73 g/mol. Its IUPAC name is tert-butyl 4-[[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]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[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]butanoate
• PubChem CID: 19106929
• Molecular Formula: C35H37F3N8O4
• Molecular Weight: 690.73 g/mol
• Exact Mass: 690.29
• IUPAC Name: tert-butyl 4-[[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]butanoate
• SMILES: CCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)NCCCC(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C35H37F3N8O4/c1-5-10-27-40-32(45-20-9-13-26(45)30(48)35(36,37)38)29(33(49)39-19-8-14-28(47)50-34(2,3)4)46(27)21-22-15-17-23(18-16-22)24-11-6-7-12-25(24)31-41-43-44-42-31/h6-7,9,11-13,15-18,20H,5,8,10,14,19,21H2,1-4H3,(H,39,49)(H,41,42,43,44)
• InChIKey: LOLJBNCOJGYIHS-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 149.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.73
LogP ≤ 5	6.12
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 4-[[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]butanoate?

The IUPAC name of tert-butyl 4-[[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]butanoate (CID 19106929) is tert-butyl 4-[[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]butanoate.

What is the SMILES notation for tert-butyl 4-[[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]butanoate?

The canonical SMILES for tert-butyl 4-[[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]butanoate is CCCc1nc(-n2cccc2C(=O)C(F)(F)F)c(C(=O)NCCCC(=O)OC(C)(C)C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of tert-butyl 4-[[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]butanoate?

The InChIKey is LOLJBNCOJGYIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N8O4/c1-5-10-27-40-32(45-20-9-13-26(45)30(48)35(36,37)38)29(33(49)39-19-8-14-28(47)50-34(2,3)4)46(27)21-22-15-17-23(18-16-22)24-11-6-7-12-25(24)31-41-43-44-42-31/h6-7,9,11-13,15-18,20H,5,8,10,14,19,21H2,1-4H3,(H,39,49)(H,41,42,43,44).

What are the key properties of tert-butyl 4-[[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]butanoate?

tert-butyl 4-[[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]butanoate has a molecular weight of 690.73 g/mol, XLogP of 6.12, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[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]butanoate is sourced from PubChem (CID 19106929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).