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

C47H51N9O9S3 — CID 138611068

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

tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (PubChem CID 138611068) has the molecular formula C47H51N9O9S3 and a molecular weight of 982.18 g/mol. Its IUPAC name is tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• PubChem CID: 138611068
• Molecular Formula: C47H51N9O9S3
• Molecular Weight: 982.18 g/mol
• Exact Mass: 981.30
• IUPAC Name: tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(C(=O)OC(C)(C)C)C3)ccc(-c3cccc4sc(N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C47H51N9O9S3/c1-47(2,3)65-46(57)54-25-24-33(29-54)52-67(58,59)40-23-22-37(38-8-7-9-39-42(38)49-45(48)66-39)41(44-50-53-56(51-44)28-32-14-20-36(64-6)21-15-32)43(40)68(60,61)55(26-30-10-16-34(62-4)17-11-30)27-31-12-18-35(63-5)19-13-31/h7-23,33,52H,24-29H2,1-6H3,(H2,48,49)
• InChIKey: SLBNKMOXLCYXLO-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 223.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.18
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate (CID 138611068) is tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC3CCN(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 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

The InChIKey is SLBNKMOXLCYXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N9O9S3/c1-47(2,3)65-46(57)54-25-24-33(29-54)52-67(58,59)40-23-22-37(38-8-7-9-39-42(38)49-45(48)66-39)41(44-50-53-56(51-44)28-32-14-20-36(64-6)21-15-32)43(40)68(60,61)55(26-30-10-16-34(62-4)17-11-30)27-31-12-18-35(63-5)19-13-31/h7-23,33,52H,24-29H2,1-6H3,(H2,48,49).

What are the key properties of tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate?

tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate has a molecular weight of 982.18 g/mol, XLogP of 6.95, 16 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-(2-amino-1,3-benzothiazol-4-yl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 138611068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).