3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid

C48H49N9O9S3 — CID 135311427

IUPAC3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)O)C3C(C)(C)C)ccc(-c3ccc4sc(C#N)nc4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C48H49N9O9S3/c1-48(2,3)45-38(23-24-56(45)47(58)59)53-68(60,61)41-22-20-37(33-13-21-40-39(25-33)50-42(26-49)67-40)43(46-51-54-57(52-46)29-32-11-18-36(66-6)19-12-32)44(41)69(62,63)55(27-30-7-14-34(64-4)15-8-30)28-31-9-16-35(65-5)17-10-31/h7-22,25,38,45,53H,23-24,27-29H2,1-6H3,(H,58,59)
InChIKeyRCNCLMWNTQZPCA-UHFFFAOYSA-N
MW992.17 g/mol
LogP7.40
Rot. Bonds16

About 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid

3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid (PubChem CID 135311427) has the molecular formula C48H49N9O9S3 and a molecular weight of 992.17 g/mol. Its IUPAC name is 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid
PubChem CID135311427
Molecular FormulaC48H49N9O9S3
Molecular Weight992.17 g/mol
Exact Mass991.28
IUPAC Name3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)O)C3C(C)(C)C)ccc(-c3ccc4sc(C#N)nc4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C48H49N9O9S3/c1-48(2,3)45-38(23-24-56(45)47(58)59)53-68(60,61)41-22-20-37(33-13-21-40-39(25-33)50-42(26-49)67-40)43(46-51-54-57(52-46)29-32-11-18-36(66-6)19-12-32)44(41)69(62,63)55(27-30-7-14-34(64-4)15-8-30)28-31-9-16-35(65-5)17-10-31/h7-22,25,38,45,53H,23-24,27-29H2,1-6H3,(H,58,59)
InChIKeyRCNCLMWNTQZPCA-UHFFFAOYSA-N
XLogP7.40
TPSA232.06 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.17
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid (CID 135311427) is 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)O)C3C(C)(C)C)ccc(-c3ccc4sc(C#N)nc4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid?
The InChIKey is RCNCLMWNTQZPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49N9O9S3/c1-48(2,3)45-38(23-24-56(45)47(58)59)53-68(60,61)41-22-20-37(33-13-21-40-39(25-33)50-42(26-49)67-40)43(46-51-54-57(52-46)29-32-11-18-36(66-6)19-12-32)44(41)69(62,63)55(27-30-7-14-34(64-4)15-8-30)28-31-9-16-35(65-5)17-10-31/h7-22,25,38,45,53H,23-24,27-29H2,1-6H3,(H,58,59).
What are the key properties of 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid?
3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid has a molecular weight of 992.17 g/mol, XLogP of 7.40, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-5-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-tert-butylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135311427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).