2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole

C47H50N9O9S3- — CID 135311835

About 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole

2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole (PubChem CID 135311835) has the molecular formula C47H50N9O9S3- and a molecular weight of 981.17 g/mol. Its IUPAC name is 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole
• PubChem CID: 135311835
• Molecular Formula: C47H50N9O9S3-
• Molecular Weight: 981.17 g/mol
• Exact Mass: 980.29
• IUPAC Name: 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(N([C@@H]3CCN(C(=O)OC(C)(C)C)C3)S(=O)[O-])ccc(-c3ccc4sc(N)nc4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C47H51N9O9S3/c1-47(2,3)65-46(57)53-24-23-34(29-53)56(67(58)59)40-21-20-38(33-13-22-41-39(25-33)49-45(48)66-41)42(44-50-52-55(51-44)28-32-11-18-37(64-6)19-12-32)43(40)68(60,61)54(26-30-7-14-35(62-4)15-8-30)27-31-9-16-36(63-5)17-10-31/h7-22,25,34H,23-24,26-29H2,1-6H3,(H2,48,49)(H,58,59)/p-1/t34-/m1/s1
• InChIKey: MPFDDYWVTYWJNH-UUWRZZSWSA-M
• XLogP: 7.27
• TPSA: 220.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.17
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole (CID 135311835) is 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(N([C@@H]3CCN(C(=O)OC(C)(C)C)C3)S(=O)[O-])ccc(-c3ccc4sc(N)nc4c3)c2-c2nnn(Cc3ccc(OC)cc3)n2)cc1.

What is the InChIKey of 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole?

The InChIKey is MPFDDYWVTYWJNH-UUWRZZSWSA-M. The full InChI is InChI=1S/C47H51N9O9S3/c1-47(2,3)65-46(57)53-24-23-34(29-53)56(67(58)59)40-21-20-38(33-13-22-41-39(25-33)49-45(48)66-41)42(44-50-52-55(51-44)28-32-11-18-37(64-6)19-12-32)43(40)68(60,61)54(26-30-7-14-35(62-4)15-8-30)27-31-9-16-36(63-5)17-10-31/h7-22,25,34H,23-24,26-29H2,1-6H3,(H2,48,49)(H,58,59)/p-1/t34-/m1/s1.

What are the key properties of 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole?

2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole has a molecular weight of 981.17 g/mol, XLogP of 7.27, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-4-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-sulfinatoamino]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 135311835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).