3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid

C53H45N23O8S7 — CID 130238564

About 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid

3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid (PubChem CID 130238564) has the molecular formula C53H45N23O8S7 and a molecular weight of 1356.56 g/mol. Its IUPAC name is 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid
• PubChem CID: 130238564
• Molecular Formula: C53H45N23O8S7
• Molecular Weight: 1356.56 g/mol
• Exact Mass: 1355.19
• IUPAC Name: 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid
• SMILES: CC(C)(Cc1ccc(-c2cccc3sc(N)nc23)c(-c2nnn(-c3nc(N)sc3-c3ccc(-c4cccc5sc(N)nc45)c(-c4nn[nH]n4)c3S(N)(=O)=O)n2)c1S(N)(=O)=O)Cn1nnc(-c2c(-c3cccc4sc(N)nc34)ccc(CCC(=O)O)c2S(N)(=O)=O)n1
• InChI: InChI=1S/C53H45N23O8S7/c1-53(2,21-75-69-46(67-73-75)35-24(27-6-3-9-31-38(27)61-49(54)85-31)15-12-22(14-19-34(77)78)42(35)89(58,79)80)20-23-13-16-25(28-7-4-10-32-39(28)62-50(55)86-32)36(43(23)90(59,81)82)47-68-74-76(70-47)48-41(88-52(57)64-48)30-18-17-26(29-8-5-11-33-40(29)63-51(56)87-33)37(44(30)91(60,83)84)45-65-71-72-66-45/h3-13,15-18H,14,19-21H2,1-2H3,(H2,54,61)(H2,55,62)(H2,56,63)(H2,57,64)(H,77,78)(H2,58,79,80)(H2,59,81,82)(H2,60,83,84)(H,65,66,71,72)
• InChIKey: FATSJNWNGSAOTH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 515.08 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1356.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid?

The IUPAC name of 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid (CID 130238564) is 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid?

The canonical SMILES for 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid is CC(C)(Cc1ccc(-c2cccc3sc(N)nc23)c(-c2nnn(-c3nc(N)sc3-c3ccc(-c4cccc5sc(N)nc45)c(-c4nn[nH]n4)c3S(N)(=O)=O)n2)c1S(N)(=O)=O)Cn1nnc(-c2c(-c3cccc4sc(N)nc34)ccc(CCC(=O)O)c2S(N)(=O)=O)n1.

What is the InChIKey of 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid?

The InChIKey is FATSJNWNGSAOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N23O8S7/c1-53(2,21-75-69-46(67-73-75)35-24(27-6-3-9-31-38(27)61-49(54)85-31)15-12-22(14-19-34(77)78)42(35)89(58,79)80)20-23-13-16-25(28-7-4-10-32-39(28)62-50(55)86-32)36(43(23)90(59,81)82)47-68-74-76(70-47)48-41(88-52(57)64-48)30-18-17-26(29-8-5-11-33-40(29)63-51(56)87-33)37(44(30)91(60,83)84)45-65-71-72-66-45/h3-13,15-18H,14,19-21H2,1-2H3,(H2,54,61)(H2,55,62)(H2,56,63)(H2,57,64)(H,77,78)(H2,58,79,80)(H2,59,81,82)(H2,60,83,84)(H,65,66,71,72).

What are the key properties of 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid?

3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid has a molecular weight of 1356.56 g/mol, XLogP of 5.67, 18 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[3-[3-[2-[2-amino-5-[4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoyl-3-(2H-tetrazol-5-yl)phenyl]-1,3-thiazol-4-yl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]-2,2-dimethylpropyl]tetrazol-5-yl]-4-(2-amino-1,3-benzothiazol-4-yl)-2-sulfamoylphenyl]propanoic acid is sourced from PubChem (CID 130238564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).