tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate

C47H46N8O4S — CID 6483300

About tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate

tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate (PubChem CID 6483300) has the molecular formula C47H46N8O4S and a molecular weight of 819.00 g/mol. Its IUPAC name is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate
• PubChem CID: 6483300
• Molecular Formula: C47H46N8O4S
• Molecular Weight: 819.00 g/mol
• Exact Mass: 818.34
• IUPAC Name: tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate
• SMILES: CC(C)(C)OC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C47H46N8O4S/c1-47(2,3)59-46(57)41(26-35-24-30-9-7-8-12-39(30)48-35)50-45(56)32-15-19-38(33-21-22-60-28-33)34(23-32)27-58-37-17-13-29(14-18-37)44-49-40-25-31(43-51-53-54-52-43)16-20-42(40)55(44)36-10-5-4-6-11-36/h7-9,12-25,28,36,41,48H,4-6,10-11,26-27H2,1-3H3,(H,50,56)(H,51,52,53,54)
• InChIKey: WBTSPTJGQZTOJS-UHFFFAOYSA-N
• XLogP: 9.86
• TPSA: 152.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.00
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate?

The IUPAC name of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate (CID 6483300) is tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate.

What is the SMILES notation for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate?

The canonical SMILES for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate is CC(C)(C)OC(=O)C(Cc1cc2ccccc2[nH]1)NC(=O)c1ccc(-c2ccsc2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.

What is the InChIKey of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate?

The InChIKey is WBTSPTJGQZTOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N8O4S/c1-47(2,3)59-46(57)41(26-35-24-30-9-7-8-12-39(30)48-35)50-45(56)32-15-19-38(33-21-22-60-28-33)34(23-32)27-58-37-17-13-29(14-18-37)44-49-40-25-31(43-51-53-54-52-43)16-20-42(40)55(44)36-10-5-4-6-11-36/h7-9,12-25,28,36,41,48H,4-6,10-11,26-27H2,1-3H3,(H,50,56)(H,51,52,53,54).

What are the key properties of tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate?

tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate has a molecular weight of 819.00 g/mol, XLogP of 9.86, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-thiophen-3-ylbenzoyl]amino]-3-(1H-indol-2-yl)propanoate is sourced from PubChem (CID 6483300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).