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

C62H64N8O10S2 — CID 140751916

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

tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate (PubChem CID 140751916) has the molecular formula C62H64N8O10S2 and a molecular weight of 1145.37 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 140751916
• Molecular Formula: C62H64N8O10S2
• Molecular Weight: 1145.37 g/mol
• Exact Mass: 1144.42
• IUPAC Name: tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CCc2ccc(-c3cccc4sc(NC(=O)OC(C)(C)C)nc34)c(-c3nnnn3Cc3ccc(OC)cc3)c2S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C62H64N8O10S2/c1-62(2,3)80-61(72)64-60-63-57-53(10-9-11-54(57)81-60)52-34-22-46(23-35-55(71)68(36-41-12-24-47(75-4)25-13-41)37-42-14-26-48(76-5)27-15-42)58(56(52)59-65-66-67-70(59)40-45-20-32-51(79-8)33-21-45)82(73,74)69(38-43-16-28-49(77-6)29-17-43)39-44-18-30-50(78-7)31-19-44/h9-22,24-34H,23,35-40H2,1-8H3,(H,63,64,72)
• InChIKey: QNKWWCSYBPHNGP-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 198.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1145.37
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate (CID 140751916) is tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)C(=O)CCc2ccc(-c3cccc4sc(NC(=O)OC(C)(C)C)nc34)c(-c3nnnn3Cc3ccc(OC)cc3)c2S(=O)(=O)N(Cc2ccc(OC)cc2)Cc2ccc(OC)cc2)cc1.

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

The InChIKey is QNKWWCSYBPHNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H64N8O10S2/c1-62(2,3)80-61(72)64-60-63-57-53(10-9-11-54(57)81-60)52-34-22-46(23-35-55(71)68(36-41-12-24-47(75-4)25-13-41)37-42-14-26-48(76-5)27-15-42)58(56(52)59-65-66-67-70(59)40-45-20-32-51(79-8)33-21-45)82(73,74)69(38-43-16-28-49(77-6)29-17-43)39-44-18-30-50(78-7)31-19-44/h9-22,24-34H,23,35-40H2,1-8H3,(H,63,64,72).

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

tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 1145.37 g/mol, XLogP of 11.61, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[3-[bis[(4-methoxyphenyl)methyl]amino]-3-oxopropyl]-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 140751916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).