benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

C31H36N6O6 — CID 70000642

About benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate

benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (PubChem CID 70000642) has the molecular formula C31H36N6O6 and a molecular weight of 588.67 g/mol. Its IUPAC name is benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
• PubChem CID: 70000642
• Molecular Formula: C31H36N6O6
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.27
• IUPAC Name: benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate
• SMILES: CC(C)C(CO)(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)c1nnc(C(C)(C)C)o1
• InChI: InChI=1S/C31H36N6O6/c1-20(2)31(19-38,28-36-35-27(43-28)30(3,4)5)34-24(39)17-37-25(22-14-10-7-11-15-22)32-16-23(26(37)40)33-29(41)42-18-21-12-8-6-9-13-21/h6-16,20,38H,17-19H2,1-5H3,(H,33,41)(H,34,39)
• InChIKey: CNEQEPRIZOCBRK-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 161.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The IUPAC name of benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate (CID 70000642) is benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The canonical SMILES for benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is CC(C)C(CO)(NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)c1nnc(C(C)(C)C)o1.

What is the InChIKey of benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

The InChIKey is CNEQEPRIZOCBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O6/c1-20(2)31(19-38,28-36-35-27(43-28)30(3,4)5)34-24(39)17-37-25(22-14-10-7-11-15-22)32-16-23(26(37)40)33-29(41)42-18-21-12-8-6-9-13-21/h6-16,20,38H,17-19H2,1-5H3,(H,33,41)(H,34,39).

What are the key properties of benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate?

benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate has a molecular weight of 588.67 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[2-[[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoethyl]-6-oxo-2-phenylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 70000642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).