[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid

C45H53N9O10S2 — CID 135311780

About [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid

[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid (PubChem CID 135311780) has the molecular formula C45H53N9O10S2 and a molecular weight of 944.11 g/mol. Its IUPAC name is [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid.

Molecular Properties

• Compound Name: [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid
• PubChem CID: 135311780
• Molecular Formula: C45H53N9O10S2
• Molecular Weight: 944.11 g/mol
• Exact Mass: 943.34
• IUPAC Name: [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](O)CN(C(=O)O)C(C)(C)C)ccc(-c3ccc(N)c(N)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C45H53N9O10S2/c1-45(2,3)53(44(56)57)28-33(55)24-48-65(58,59)40-22-20-37(32-13-21-38(46)39(47)23-32)41(43-49-51-54(50-43)27-31-11-18-36(64-6)19-12-31)42(40)66(60,61)52(25-29-7-14-34(62-4)15-8-29)26-30-9-16-35(63-5)17-10-30/h7-23,33,48,55H,24-28,46-47H2,1-6H3,(H,56,57)/t33-/m0/s1
• InChIKey: QGNIPALXFIQZEA-XIFFEERXSA-N
• XLogP: 5.05
• TPSA: 267.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.11
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	5
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 [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid?

The IUPAC name of [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid (CID 135311780) is [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid.

What is the SMILES notation for [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid?

The canonical SMILES for [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](O)CN(C(=O)O)C(C)(C)C)ccc(-c3ccc(N)c(N)c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid?

The InChIKey is QGNIPALXFIQZEA-XIFFEERXSA-N. The full InChI is InChI=1S/C45H53N9O10S2/c1-45(2,3)53(44(56)57)28-33(55)24-48-65(58,59)40-22-20-37(32-13-21-38(46)39(47)23-32)41(43-49-51-54(50-43)27-31-11-18-36(64-6)19-12-31)42(40)66(60,61)52(25-29-7-14-34(62-4)15-8-29)26-30-9-16-35(63-5)17-10-30/h7-23,33,48,55H,24-28,46-47H2,1-6H3,(H,56,57)/t33-/m0/s1.

What are the key properties of [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid?

[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid has a molecular weight of 944.11 g/mol, XLogP of 5.05, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(3,4-diaminophenyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]-tert-butylcarbamic acid is sourced from PubChem (CID 135311780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).