2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid

C45H49N7O11S2 — CID 135149811

About 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid

2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid (PubChem CID 135149811) has the molecular formula C45H49N7O11S2 and a molecular weight of 928.06 g/mol. Its IUPAC name is 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid
• PubChem CID: 135149811
• Molecular Formula: C45H49N7O11S2
• Molecular Weight: 928.06 g/mol
• Exact Mass: 927.29
• IUPAC Name: 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)OC(C)(C)C)ccc(-c3cccc(C(=O)O)c3N)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C45H49N7O11S2/c1-45(2,3)63-44(55)47-24-25-64(56,57)38-23-22-35(36-8-7-9-37(40(36)46)43(53)54)39(42-48-50-52(49-42)28-31-14-20-34(62-6)21-15-31)41(38)65(58,59)51(26-29-10-16-32(60-4)17-11-29)27-30-12-18-33(61-5)19-13-30/h7-23H,24-28,46H2,1-6H3,(H,47,55)(H,53,54)
• InChIKey: WRYGXNDDBSROLH-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 244.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.06
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid?

The IUPAC name of 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid (CID 135149811) is 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid.

What is the SMILES notation for 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid?

The canonical SMILES for 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)OC(C)(C)C)ccc(-c3cccc(C(=O)O)c3N)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid?

The InChIKey is WRYGXNDDBSROLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49N7O11S2/c1-45(2,3)63-44(55)47-24-25-64(56,57)38-23-22-35(36-8-7-9-37(40(36)46)43(53)54)39(42-48-50-52(49-42)28-31-14-20-34(62-6)21-15-31)41(38)65(58,59)51(26-29-10-16-32(60-4)17-11-29)27-30-12-18-33(61-5)19-13-30/h7-23H,24-28,46H2,1-6H3,(H,47,55)(H,53,54).

What are the key properties of 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid?

2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid has a molecular weight of 928.06 g/mol, XLogP of 6.05, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]phenyl]benzoic acid is sourced from PubChem (CID 135149811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).