tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate

C46H49N9O10S3 — CID 140880875

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

tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate (PubChem CID 140880875) has the molecular formula C46H49N9O10S3 and a molecular weight of 984.15 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
• PubChem CID: 140880875
• Molecular Formula: C46H49N9O10S3
• Molecular Weight: 984.15 g/mol
• Exact Mass: 983.28
• IUPAC Name: tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)CCNC(=O)OC(C)(C)C)ccc(-c3cccc4sc(NC(N)=O)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C46H49N9O10S3/c1-46(2,3)65-45(57)48-24-25-67(58,59)38-23-22-35(36-8-7-9-37-40(36)49-44(66-37)50-43(47)56)39(42-51-53-55(52-42)28-31-14-20-34(64-6)21-15-31)41(38)68(60,61)54(26-29-10-16-32(62-4)17-11-29)27-30-12-18-33(63-5)19-13-30/h7-23H,24-28H2,1-6H3,(H,48,57)(H3,47,49,50,56)
• InChIKey: MWERWZWWFJMILI-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 249.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.15
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate (CID 140880875) is tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate.

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

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

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

The InChIKey is MWERWZWWFJMILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49N9O10S3/c1-46(2,3)65-45(57)48-24-25-67(58,59)38-23-22-35(36-8-7-9-37-40(36)49-44(66-37)50-43(47)56)39(42-51-53-55(52-42)28-31-14-20-34(64-6)21-15-31)41(38)68(60,61)54(26-29-10-16-32(62-4)17-11-29)27-30-12-18-33(63-5)19-13-30/h7-23H,24-28H2,1-6H3,(H,48,57)(H3,47,49,50,56).

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

tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate has a molecular weight of 984.15 g/mol, XLogP of 6.87, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-[2-(carbamoylamino)-1,3-benzothiazol-4-yl]-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylethyl]carbamate is sourced from PubChem (CID 140880875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).