[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid

C44H55IN8O11S2 — CID 135311144

About [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid

[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid (PubChem CID 135311144) has the molecular formula C44H55IN8O11S2 and a molecular weight of 1063.01 g/mol. Its IUPAC name is [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid
• PubChem CID: 135311144
• Molecular Formula: C44H55IN8O11S2
• Molecular Weight: 1063.01 g/mol
• Exact Mass: 1062.25
• IUPAC Name: [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(CN(C(=O)O)C(C)(C)C)CN(C(=O)O)C(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C44H55IN8O11S2/c1-43(2,3)51(41(54)55)27-32(28-52(42(56)57)44(4,5)6)48-65(58,59)37-23-22-36(45)38(40-46-49-53(47-40)26-31-14-20-35(64-9)21-15-31)39(37)66(60,61)50(24-29-10-16-33(62-7)17-11-29)25-30-12-18-34(63-8)19-13-30/h10-23,32,48H,24-28H2,1-9H3,(H,54,55)(H,56,57)
• InChIKey: BZXIKEKTGDSEBM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 235.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1063.01
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid?

The IUPAC name of [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid (CID 135311144) is [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid.

What is the SMILES notation for [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid?

The canonical SMILES for [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC(CN(C(=O)O)C(C)(C)C)CN(C(=O)O)C(C)(C)C)ccc(I)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid?

The InChIKey is BZXIKEKTGDSEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55IN8O11S2/c1-43(2,3)51(41(54)55)27-32(28-52(42(56)57)44(4,5)6)48-65(58,59)37-23-22-36(45)38(40-46-49-53(47-40)26-31-14-20-35(64-9)21-15-31)39(37)66(60,61)50(24-29-10-16-33(62-7)17-11-29)25-30-12-18-34(63-8)19-13-30/h10-23,32,48H,24-28H2,1-9H3,(H,54,55)(H,56,57).

What are the key properties of [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid?

[2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid has a molecular weight of 1063.01 g/mol, XLogP of 6.61, 19 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-iodo-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-[tert-butyl(carboxy)amino]propyl]-tert-butylcarbamic acid is sourced from PubChem (CID 135311144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).