1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate

C32H39FN4O6S — CID 67051750

About 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate (PubChem CID 67051750) has the molecular formula C32H39FN4O6S and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 67051750
• Molecular Formula: C32H39FN4O6S
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.26
• IUPAC Name: 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate
• SMILES: CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OC3CC(C(=O)OC)N(C(=O)OC(C)(C)C)C3)c(C)c2)s1
• InChI: InChI=1S/C32H39FN4O6S/c1-8-9-14-36(28(38)23-12-10-11-13-24(23)33)30-35-34-27(44-30)21-15-19(2)26(20(3)16-21)42-22-17-25(29(39)41-7)37(18-22)31(40)43-32(4,5)6/h10-13,15-16,22,25H,8-9,14,17-18H2,1-7H3
• InChIKey: SOPSCIOOMMNPRN-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 111.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate (CID 67051750) is 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate is CCCCN(C(=O)c1ccccc1F)c1nnc(-c2cc(C)c(OC3CC(C(=O)OC)N(C(=O)OC(C)(C)C)C3)c(C)c2)s1.

What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate?

The InChIKey is SOPSCIOOMMNPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN4O6S/c1-8-9-14-36(28(38)23-12-10-11-13-24(23)33)30-35-34-27(44-30)21-15-19(2)26(20(3)16-21)42-22-17-25(29(39)41-7)37(18-22)31(40)43-32(4,5)6/h10-13,15-16,22,25H,8-9,14,17-18H2,1-7H3.

What are the key properties of 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate has a molecular weight of 626.75 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-methyl 4-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67051750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).