1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate

C26H31N3O7S — CID 163379949

About 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate (PubChem CID 163379949) has the molecular formula C26H31N3O7S and a molecular weight of 529.62 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate
• PubChem CID: 163379949
• Molecular Formula: C26H31N3O7S
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.19
• IUPAC Name: 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate
• SMILES: COC(=O)C1(NC(=O)c2c(C)oc3ccc(OCc4cnc(C)s4)cc23)CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C26H31N3O7S/c1-15-21(19-11-17(7-8-20(19)35-15)34-13-18-12-27-16(2)37-18)22(30)28-26(23(31)33-6)9-10-29(14-26)24(32)36-25(3,4)5/h7-8,11-12H,9-10,13-14H2,1-6H3,(H,28,30)
• InChIKey: FSINCAFATGZRJC-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 120.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate (CID 163379949) is 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate is COC(=O)C1(NC(=O)c2c(C)oc3ccc(OCc4cnc(C)s4)cc23)CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate?

The InChIKey is FSINCAFATGZRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O7S/c1-15-21(19-11-17(7-8-20(19)35-15)34-13-18-12-27-16(2)37-18)22(30)28-26(23(31)33-6)9-10-29(14-26)24(32)36-25(3,4)5/h7-8,11-12H,9-10,13-14H2,1-6H3,(H,28,30).

What are the key properties of 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate?

1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate has a molecular weight of 529.62 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 3-O-methyl 3-[[2-methyl-5-[(2-methyl-1,3-thiazol-5-yl)methoxy]-1-benzofuran-3-carbonyl]amino]pyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 163379949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).