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

C44H49BrN8O10S2 — CID 140900945

IUPAC[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(NS(=O)(=O)[C@H](CO)COC(=O)NC(C)(C)C)ccc(-c3cccc(Br)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C44H49BrN8O10S2/c1-44(2,3)47-43(55)63-28-35(27-54)64(56,57)50-38-23-22-36(37-8-7-9-39(45)46-37)40(42-48-51-53(49-42)26-31-14-20-34(62-6)21-15-31)41(38)65(58,59)52(24-29-10-16-32(60-4)17-11-29)25-30-12-18-33(61-5)19-13-30/h7-23,35,50,54H,24-28H2,1-6H3,(H,47,55)/t35-/m1/s1
InChIKeyWEHRVVBTPAAOIH-PGUFJCEWSA-N
MW993.96 g/mol
LogP6.26
Rot. Bonds19

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

[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate (PubChem CID 140900945) has the molecular formula C44H49BrN8O10S2 and a molecular weight of 993.96 g/mol. Its IUPAC name is [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate
PubChem CID140900945
Molecular FormulaC44H49BrN8O10S2
Molecular Weight993.96 g/mol
Exact Mass992.22
IUPAC Name[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(NS(=O)(=O)[C@H](CO)COC(=O)NC(C)(C)C)ccc(-c3cccc(Br)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C44H49BrN8O10S2/c1-44(2,3)47-43(55)63-28-35(27-54)64(56,57)50-38-23-22-36(37-8-7-9-39(45)46-37)40(42-48-51-53(49-42)26-31-14-20-34(62-6)21-15-31)41(38)65(58,59)52(24-29-10-16-32(60-4)17-11-29)25-30-12-18-33(61-5)19-13-30/h7-23,35,50,54H,24-28H2,1-6H3,(H,47,55)/t35-/m1/s1
InChIKeyWEHRVVBTPAAOIH-PGUFJCEWSA-N
XLogP6.26
TPSA226.29 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500993.96
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate?
The IUPAC name of [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate (CID 140900945) is [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate?
The canonical SMILES for [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(NS(=O)(=O)[C@H](CO)COC(=O)NC(C)(C)C)ccc(-c3cccc(Br)n3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate?
The InChIKey is WEHRVVBTPAAOIH-PGUFJCEWSA-N. The full InChI is InChI=1S/C44H49BrN8O10S2/c1-44(2,3)47-43(55)63-28-35(27-54)64(56,57)50-38-23-22-36(37-8-7-9-39(45)46-37)40(42-48-51-53(49-42)26-31-14-20-34(62-6)21-15-31)41(38)65(58,59)52(24-29-10-16-32(60-4)17-11-29)25-30-12-18-33(61-5)19-13-30/h7-23,35,50,54H,24-28H2,1-6H3,(H,47,55)/t35-/m1/s1.
What are the key properties of [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate?
[(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate has a molecular weight of 993.96 g/mol, XLogP of 6.26, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(6-bromo-2-pyridinyl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfamoyl]-3-hydroxypropyl] N-tert-butylcarbamate is sourced from PubChem (CID 140900945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).