tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate

C49H55N9O7S — CID 118256953

About tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate (PubChem CID 118256953) has the molecular formula C49H55N9O7S and a molecular weight of 914.10 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate
• PubChem CID: 118256953
• Molecular Formula: C49H55N9O7S
• Molecular Weight: 914.10 g/mol
• Exact Mass: 913.39
• IUPAC Name: tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(CC3CCN(C(=O)OC(C)(C)C)CC3)ccc(-c3ccc4nc(N)[nH]c4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C49H55N9O7S/c1-49(2,3)65-48(59)56-25-23-32(24-26-56)27-37-13-21-41(36-14-22-42-43(28-36)52-47(50)51-42)44(46-53-55-58(54-46)31-35-11-19-40(64-6)20-12-35)45(37)66(60,61)57(29-33-7-15-38(62-4)16-8-33)30-34-9-17-39(63-5)18-10-34/h7-22,28,32H,23-27,29-31H2,1-6H3,(H3,50,51,52)
• InChIKey: YRSHFOITGKUJLR-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 192.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.10
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate (CID 118256953) is tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(CC3CCN(C(=O)OC(C)(C)C)CC3)ccc(-c3ccc4nc(N)[nH]c4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate?

The InChIKey is YRSHFOITGKUJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H55N9O7S/c1-49(2,3)65-48(59)56-25-23-32(24-26-56)27-37-13-21-41(36-14-22-42-43(28-36)52-47(50)51-42)44(46-53-55-58(54-46)31-35-11-19-40(64-6)20-12-35)45(37)66(60,61)57(29-33-7-15-38(62-4)16-8-33)30-34-9-17-39(63-5)18-10-34/h7-22,28,32H,23-27,29-31H2,1-6H3,(H3,50,51,52).

What are the key properties of tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 914.10 g/mol, XLogP of 8.12, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-(2-amino-3H-benzimidazol-5-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118256953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).