tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate

C42H50N10O8S2 — CID 140880943

About tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate (PubChem CID 140880943) has the molecular formula C42H50N10O8S2 and a molecular weight of 887.06 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate
• PubChem CID: 140880943
• Molecular Formula: C42H50N10O8S2
• Molecular Weight: 887.06 g/mol
• Exact Mass: 886.33
• IUPAC Name: tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate
• SMILES: COc1ccc(CNS(=O)(=O)c2c(S(=O)(=O)C3CCN(CCNC(=O)OC(C)(C)C)CC3)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C42H50N10O8S2/c1-42(2,3)60-41(53)44-21-24-51-22-19-31(20-23-51)61(54,55)35-18-17-32(33-7-6-8-34-37(33)47-40(43)46-34)36(38(35)62(56,57)45-25-27-9-13-29(58-4)14-10-27)39-48-50-52(49-39)26-28-11-15-30(59-5)16-12-28/h6-18,31,45H,19-26H2,1-5H3,(H,44,53)(H3,43,46,47)
• InChIKey: BFCDWWVXZKBCHD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 238.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.06
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate (CID 140880943) is tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate is COc1ccc(CNS(=O)(=O)c2c(S(=O)(=O)C3CCN(CCNC(=O)OC(C)(C)C)CC3)ccc(-c3cccc4[nH]c(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate?

The InChIKey is BFCDWWVXZKBCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N10O8S2/c1-42(2,3)60-41(53)44-21-24-51-22-19-31(20-23-51)61(54,55)35-18-17-32(33-7-6-8-34-37(33)47-40(43)46-34)36(38(35)62(56,57)45-25-27-9-13-29(58-4)14-10-27)39-48-50-52(49-39)26-28-11-15-30(59-5)16-12-28/h6-18,31,45H,19-26H2,1-5H3,(H,44,53)(H3,43,46,47).

What are the key properties of tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate?

tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate has a molecular weight of 887.06 g/mol, XLogP of 4.77, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[4-[4-(2-amino-1H-benzimidazol-4-yl)-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylpiperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 140880943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).