tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate

C44H49BrN8O10S2 — CID 140900875

About tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate

tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate (PubChem CID 140900875) has the molecular formula C44H49BrN8O10S2 and a molecular weight of 993.96 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate
• PubChem CID: 140900875
• Molecular Formula: C44H49BrN8O10S2
• Molecular Weight: 993.96 g/mol
• Exact Mass: 992.22
• IUPAC Name: tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H](CO)CNC(=O)OC(C)(C)C)ccc(-c3cccc(Br)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C44H49BrN8O10S2/c1-44(2,3)63-43(55)46-24-32(28-54)50-64(56,57)38-23-22-36(37-8-7-9-39(45)47-37)40(42-48-51-53(49-42)27-31-14-20-35(62-6)21-15-31)41(38)65(58,59)52(25-29-10-16-33(60-4)17-11-29)26-30-12-18-34(61-5)19-13-30/h7-23,32,50,54H,24-28H2,1-6H3,(H,46,55)/t32-/m1/s1
• InChIKey: DOPPBJMIOMBLDO-JGCGQSQUSA-N
• XLogP: 5.79
• TPSA: 226.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.96
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate (CID 140900875) is tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H](CO)CNC(=O)OC(C)(C)C)ccc(-c3cccc(Br)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate?

The InChIKey is DOPPBJMIOMBLDO-JGCGQSQUSA-N. The full InChI is InChI=1S/C44H49BrN8O10S2/c1-44(2,3)63-43(55)46-24-32(28-54)50-64(56,57)38-23-22-36(37-8-7-9-39(45)47-37)40(42-48-51-53(49-42)27-31-14-20-35(62-6)21-15-31)41(38)65(58,59)52(25-29-10-16-33(60-4)17-11-29)26-30-12-18-34(61-5)19-13-30/h7-23,32,50,54H,24-28H2,1-6H3,(H,46,55)/t32-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate?

tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate has a molecular weight of 993.96 g/mol, XLogP of 5.79, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 140900875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).