1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid

C23H26N4O6 — CID 67508158

About 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid

1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid (PubChem CID 67508158) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid
• PubChem CID: 67508158
• Molecular Formula: C23H26N4O6
• Molecular Weight: 454.48 g/mol
• Exact Mass: 454.19
• IUPAC Name: 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid
• SMILES: Cn1c(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(C(=O)O)cc1=O
• InChI: InChI=1S/C23H26N4O6/c1-22(2,3)33-21(31)24-23(4,13-14-9-7-6-8-10-14)20-26-25-18(32-20)16-11-15(19(29)30)12-17(28)27(16)5/h6-12H,13H2,1-5H3,(H,24,31)(H,29,30)/t23-/m0/s1
• InChIKey: KGXCLEPMVTUFPY-QHCPKHFHSA-N
• XLogP: 3.12
• TPSA: 136.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid?

The IUPAC name of 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid (CID 67508158) is 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid.

What is the SMILES notation for 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid?

The canonical SMILES for 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid is Cn1c(-c2nnc([C@](C)(Cc3ccccc3)NC(=O)OC(C)(C)C)o2)cc(C(=O)O)cc1=O.

What is the InChIKey of 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid?

The InChIKey is KGXCLEPMVTUFPY-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-22(2,3)33-21(31)24-23(4,13-14-9-7-6-8-10-14)20-26-25-18(32-20)16-11-15(19(29)30)12-17(28)27(16)5/h6-12H,13H2,1-5H3,(H,24,31)(H,29,30)/t23-/m0/s1.

What are the key properties of 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid?

1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 67508158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).