(1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate

C35H46N6O6S — CID 169000522

About (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate

(1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate (PubChem CID 169000522) has the molecular formula C35H46N6O6S and a molecular weight of 678.86 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
• PubChem CID: 169000522
• Molecular Formula: C35H46N6O6S
• Molecular Weight: 678.86 g/mol
• Exact Mass: 678.32
• IUPAC Name: (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(OC3CN(C(=O)OCC4CCCN4C)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C35H46N6O6S/c1-21(2)31(29-16-30(38-47-29)46-27-17-40(18-27)35(44)45-19-26-8-6-14-39(26)5)34(43)41-15-7-9-28(41)33(42)37-22(3)24-10-12-25(13-11-24)32-23(4)36-20-48-32/h10-13,16,20-22,26-28,31H,6-9,14-15,17-19H2,1-5H3,(H,37,42)
• InChIKey: ZYMOFIYEZSFQCT-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 130.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.86
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The IUPAC name of (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate (CID 169000522) is (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate.

What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(OC3CN(C(=O)OCC4CCCN4C)C3)no2)C(C)C)cc1.

What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The InChIKey is ZYMOFIYEZSFQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O6S/c1-21(2)31(29-16-30(38-47-29)46-27-17-40(18-27)35(44)45-19-26-8-6-14-39(26)5)34(43)41-15-7-9-28(41)33(42)37-22(3)24-10-12-25(13-11-24)32-23(4)36-20-48-32/h10-13,16,20-22,26-28,31H,6-9,14-15,17-19H2,1-5H3,(H,37,42).

What are the key properties of (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

(1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate has a molecular weight of 678.86 g/mol, XLogP of 5.01, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrrolidin-2-yl)methyl 3-[[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 169000522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).