tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C48H52N8O10S3 — CID 135149958

IUPACtert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)[C@@H]3C[C@@H](CO)N(C(=O)OC(C)(C)C)C3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C48H52N8O10S3/c1-48(2,3)66-47(58)55-28-37(24-33(55)29-57)68(59,60)41-23-22-38(39-8-7-9-40-43(39)50-46(49)67-40)42(45-51-53-56(52-45)27-32-14-20-36(65-6)21-15-32)44(41)69(61,62)54(25-30-10-16-34(63-4)17-11-30)26-31-12-18-35(64-5)19-13-31/h7-23,33,37,57H,24-29H2,1-6H3,(H2,49,50)/t33-,37+/m0/s1
InChIKeyDUSHCUOAWCPHHZ-DYKQPOOOSA-N
MW997.19 g/mol
LogP6.81
Rot. Bonds16

About tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 135149958) has the molecular formula C48H52N8O10S3 and a molecular weight of 997.19 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID135149958
Molecular FormulaC48H52N8O10S3
Molecular Weight997.19 g/mol
Exact Mass996.30
IUPAC Nametert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)[C@@H]3C[C@@H](CO)N(C(=O)OC(C)(C)C)C3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C48H52N8O10S3/c1-48(2,3)66-47(58)55-28-37(24-33(55)29-57)68(59,60)41-23-22-38(39-8-7-9-40-43(39)50-46(49)67-40)42(45-51-53-56(52-45)27-32-14-20-36(65-6)21-15-32)44(41)69(61,62)54(25-30-10-16-34(63-4)17-11-30)26-31-12-18-35(64-5)19-13-31/h7-23,33,37,57H,24-29H2,1-6H3,(H2,49,50)/t33-,37+/m0/s1
InChIKeyDUSHCUOAWCPHHZ-DYKQPOOOSA-N
XLogP6.81
TPSA231.49 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.19
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 135149958) is tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)[C@@H]3C[C@@H](CO)N(C(=O)OC(C)(C)C)C3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is DUSHCUOAWCPHHZ-DYKQPOOOSA-N. The full InChI is InChI=1S/C48H52N8O10S3/c1-48(2,3)66-47(58)55-28-37(24-33(55)29-57)68(59,60)41-23-22-38(39-8-7-9-40-43(39)50-46(49)67-40)42(45-51-53-56(52-45)27-32-14-20-36(65-6)21-15-32)44(41)69(61,62)54(25-30-10-16-34(63-4)17-11-30)26-31-12-18-35(64-5)19-13-31/h7-23,33,37,57H,24-29H2,1-6H3,(H2,49,50)/t33-,37+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 997.19 g/mol, XLogP of 6.81, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135149958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).