3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid

C40H40N8O9S2 — CID 135149645

About 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid

3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid (PubChem CID 135149645) has the molecular formula C40H40N8O9S2 and a molecular weight of 840.94 g/mol. Its IUPAC name is 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid
• PubChem CID: 135149645
• Molecular Formula: C40H40N8O9S2
• Molecular Weight: 840.94 g/mol
• Exact Mass: 840.24
• IUPAC Name: 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C3CN(C(=O)O)C3)ccc(-c3cccnc3N)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H40N8O9S2/c1-55-29-12-6-26(7-13-29)21-47(22-27-8-14-30(56-2)15-9-27)59(53,54)37-35(58(51,52)32-24-46(25-32)40(49)50)19-18-33(34-5-4-20-42-38(34)41)36(37)39-43-44-45-48(39)23-28-10-16-31(57-3)17-11-28/h4-20,32H,21-25H2,1-3H3,(H2,41,42)(H,49,50)
• InChIKey: LNKKAGLPDXGQPA-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 222.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.94
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid?

The IUPAC name of 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid (CID 135149645) is 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid.

What is the SMILES notation for 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid?

The canonical SMILES for 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(S(=O)(=O)C3CN(C(=O)O)C3)ccc(-c3cccnc3N)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid?

The InChIKey is LNKKAGLPDXGQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N8O9S2/c1-55-29-12-6-26(7-13-29)21-47(22-27-8-14-30(56-2)15-9-27)59(53,54)37-35(58(51,52)32-24-46(25-32)40(49)50)19-18-33(34-5-4-20-42-38(34)41)36(37)39-43-44-45-48(39)23-28-10-16-31(57-3)17-11-28/h4-20,32H,21-25H2,1-3H3,(H2,41,42)(H,49,50).

What are the key properties of 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid?

3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid has a molecular weight of 840.94 g/mol, XLogP of 4.59, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(2-amino-3-pyridinyl)-2-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-3-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]phenyl]sulfonylazetidine-1-carboxylic acid is sourced from PubChem (CID 135149645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).