[(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate

C49H47BrN8O10S3 — CID 135310711

About [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate

[(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate (PubChem CID 135310711) has the molecular formula C49H47BrN8O10S3 and a molecular weight of 1084.07 g/mol. Its IUPAC name is [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate.

Molecular Properties

• Compound Name: [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate
• PubChem CID: 135310711
• Molecular Formula: C49H47BrN8O10S3
• Molecular Weight: 1084.07 g/mol
• Exact Mass: 1082.18
• IUPAC Name: [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H](COC(N)=O)[C@@H](O)Cc3ccccc3)ccc(-c3cccc4sc(Br)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C49H47BrN8O10S3/c1-65-35-18-12-32(13-19-35)27-57(28-33-14-20-36(66-2)21-15-33)71(63,64)46-43(70(61,62)55-40(30-68-49(51)60)41(59)26-31-8-5-4-6-9-31)25-24-38(39-10-7-11-42-45(39)52-48(50)69-42)44(46)47-53-56-58(54-47)29-34-16-22-37(67-3)23-17-34/h4-25,40-41,55,59H,26-30H2,1-3H3,(H2,51,60)/t40-,41-/m0/s1
• InChIKey: RJQFCQHFUXTJDN-YATWDLPUSA-N
• XLogP: 7.19
• TPSA: 240.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.07
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate?

The IUPAC name of [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate (CID 135310711) is [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate.

What is the SMILES notation for [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate?

The canonical SMILES for [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)N[C@@H](COC(N)=O)[C@@H](O)Cc3ccccc3)ccc(-c3cccc4sc(Br)nc34)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate?

The InChIKey is RJQFCQHFUXTJDN-YATWDLPUSA-N. The full InChI is InChI=1S/C49H47BrN8O10S3/c1-65-35-18-12-32(13-19-35)27-57(28-33-14-20-36(66-2)21-15-33)71(63,64)46-43(70(61,62)55-40(30-68-49(51)60)41(59)26-31-8-5-4-6-9-31)25-24-38(39-10-7-11-42-45(39)52-48(50)69-42)44(46)47-53-56-58(54-47)29-34-16-22-37(67-3)23-17-34/h4-25,40-41,55,59H,26-30H2,1-3H3,(H2,51,60)/t40-,41-/m0/s1.

What are the key properties of [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate?

[(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate has a molecular weight of 1084.07 g/mol, XLogP of 7.19, 21 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-2-[[2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-(2-bromo-1,3-benzothiazol-4-yl)-3-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylamino]-3-hydroxy-4-phenylbutyl] carbamate is sourced from PubChem (CID 135310711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).