tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate

C36H43N7O4S — CID 123231994

About tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate

tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate (PubChem CID 123231994) has the molecular formula C36H43N7O4S and a molecular weight of 669.85 g/mol. Its IUPAC name is tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
• PubChem CID: 123231994
• Molecular Formula: C36H43N7O4S
• Molecular Weight: 669.85 g/mol
• Exact Mass: 669.31
• IUPAC Name: tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate
• SMILES: Cc1c(-c2nnc(C(C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(C(=O)N2CCCC2C2=NC(C)CS2)cc1C1C=NCN=C1
• InChI: InChI=1S/C36H43N7O4S/c1-22-20-48-31(39-22)29-13-10-14-43(29)32(44)25-15-27(26-18-37-21-38-19-26)23(2)28(16-25)30-41-42-33(46-30)36(6,17-24-11-8-7-9-12-24)40-34(45)47-35(3,4)5/h7-9,11-12,15-16,18-19,22,26,29H,10,13-14,17,20-21H2,1-6H3,(H,40,45)
• InChIKey: KUFQASBLTCZSLC-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 134.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.85
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate (CID 123231994) is tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate is Cc1c(-c2nnc(C(C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(C(=O)N2CCCC2C2=NC(C)CS2)cc1C1C=NCN=C1.

What is the InChIKey of tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?

The InChIKey is KUFQASBLTCZSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N7O4S/c1-22-20-48-31(39-22)29-13-10-14-43(29)32(44)25-15-27(26-18-37-21-38-19-26)23(2)28(16-25)30-41-42-33(46-30)36(6,17-24-11-8-7-9-12-24)40-34(45)47-35(3,4)5/h7-9,11-12,15-16,18-19,22,26,29H,10,13-14,17,20-21H2,1-6H3,(H,40,45).

What are the key properties of tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate?

tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate has a molecular weight of 669.85 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[5-[3-(2,5-dihydropyrimidin-5-yl)-2-methyl-5-[2-(4-methyl-4,5-dihydro-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 123231994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).