benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate

C47H51N9O6S — CID 118256789

About benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate

benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate (PubChem CID 118256789) has the molecular formula C47H51N9O6S and a molecular weight of 870.05 g/mol. Its IUPAC name is benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate
• PubChem CID: 118256789
• Molecular Formula: C47H51N9O6S
• Molecular Weight: 870.05 g/mol
• Exact Mass: 869.37
• IUPAC Name: benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate
• SMILES: [H]/N=C(\N)N1CC(c2ccc(-c3ccc(CC4CCN(C(=O)OCc5ccccc5)CC4)c(S(=O)(=O)NCc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cc2)C1
• InChI: InChI=1S/C47H51N9O6S/c1-60-40-17-8-33(9-18-40)27-50-63(58,59)44-38(26-32-22-24-54(25-23-32)47(57)62-31-35-6-4-3-5-7-35)16-21-42(37-14-12-36(13-15-37)39-29-55(30-39)46(48)49)43(44)45-51-53-56(52-45)28-34-10-19-41(61-2)20-11-34/h3-21,32,39,50H,22-31H2,1-2H3,(H3,48,49)
• InChIKey: OXCSXIURRITPAA-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 190.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.05
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate (CID 118256789) is benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate is [H]/N=C(\N)N1CC(c2ccc(-c3ccc(CC4CCN(C(=O)OCc5ccccc5)CC4)c(S(=O)(=O)NCc4ccc(OC)cc4)c3-c3nnn(Cc4ccc(OC)cc4)n3)cc2)C1.

What is the InChIKey of benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate?

The InChIKey is OXCSXIURRITPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N9O6S/c1-60-40-17-8-33(9-18-40)27-50-63(58,59)44-38(26-32-22-24-54(25-23-32)47(57)62-31-35-6-4-3-5-7-35)16-21-42(37-14-12-36(13-15-37)39-29-55(30-39)46(48)49)43(44)45-51-53-56(52-45)28-34-10-19-41(61-2)20-11-34/h3-21,32,39,50H,22-31H2,1-2H3,(H3,48,49).

What are the key properties of benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate?

benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 870.05 g/mol, XLogP of 6.44, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[4-[4-(1-carbamimidoylazetidin-3-yl)phenyl]-2-[(4-methoxyphenyl)methylsulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118256789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).