tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate

C47H49N9O10S3 — CID 140900919

About tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate

tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate (PubChem CID 140900919) has the molecular formula C47H49N9O10S3 and a molecular weight of 996.16 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
• PubChem CID: 140900919
• Molecular Formula: C47H49N9O10S3
• Molecular Weight: 996.16 g/mol
• Exact Mass: 995.28
• IUPAC Name: tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](O)CNC(=O)OC(C)(C)C)ccc(-c3cccc4sc(C#N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C47H49N9O10S3/c1-47(2,3)66-46(58)49-25-33(57)26-50-68(59,60)40-23-22-37(38-8-7-9-39-43(38)51-41(24-48)67-39)42(45-52-54-56(53-45)29-32-14-20-36(65-6)21-15-32)44(40)69(61,62)55(27-30-10-16-34(63-4)17-11-30)28-31-12-18-35(64-5)19-13-31/h7-23,33,50,57H,25-29H2,1-6H3,(H,49,58)/t33-/m1/s1
• InChIKey: NNKNPHQDOPQXTN-MGBGTMOVSA-N
• XLogP: 6.12
• TPSA: 250.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	996.16
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate (CID 140900919) is tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)NC[C@H](O)CNC(=O)OC(C)(C)C)ccc(-c3cccc4sc(C#N)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

The InChIKey is NNKNPHQDOPQXTN-MGBGTMOVSA-N. The full InChI is InChI=1S/C47H49N9O10S3/c1-47(2,3)66-46(58)49-25-33(57)26-50-68(59,60)40-23-22-37(38-8-7-9-39-43(38)51-41(24-48)67-39)42(45-52-54-56(53-45)29-32-14-20-36(65-6)21-15-32)44(40)69(61,62)55(27-30-10-16-34(63-4)17-11-30)28-31-12-18-35(64-5)19-13-31/h7-23,33,50,57H,25-29H2,1-6H3,(H,49,58)/t33-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate?

tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate has a molecular weight of 996.16 g/mol, XLogP of 6.12, 19 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-3-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-cyano-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-2-hydroxypropyl]carbamate is sourced from PubChem (CID 140900919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).