N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide

C51H64N8O12 — CID 90728478

About N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide

N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide (PubChem CID 90728478) has the molecular formula C51H64N8O12 and a molecular weight of 981.12 g/mol. Its IUPAC name is N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide.

Molecular Properties

• Compound Name: N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide
• PubChem CID: 90728478
• Molecular Formula: C51H64N8O12
• Molecular Weight: 981.12 g/mol
• Exact Mass: 980.46
• IUPAC Name: N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide
• SMILES: CCc1cc(-c2noc(-c3cc(OC)cc(CC(C)C)n3)n2)cc(C)c1OCC(O)CNC(=O)C(O)C(O)C(=O)NCC(O)COc1c(C)cc(-c2noc(-c3cc(OC)cc(CC(C)C)n3)n2)cc1C
• InChI: InChI=1S/C51H64N8O12/c1-11-31-17-33(47-57-51(71-59-47)41-21-39(67-10)19-35(55-41)13-27(4)5)16-30(8)45(31)69-25-37(61)23-53-49(65)43(63)42(62)48(64)52-22-36(60)24-68-44-28(6)14-32(15-29(44)7)46-56-50(70-58-46)40-20-38(66-9)18-34(54-40)12-26(2)3/h14-21,26-27,36-37,42-43,60-63H,11-13,22-25H2,1-10H3,(H,52,64)(H,53,65)
• InChIKey: WSYWSHLMUZUPLZ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 279.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.12
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide?

The IUPAC name of N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide (CID 90728478) is N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide.

What is the SMILES notation for N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide?

The canonical SMILES for N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide is CCc1cc(-c2noc(-c3cc(OC)cc(CC(C)C)n3)n2)cc(C)c1OCC(O)CNC(=O)C(O)C(O)C(=O)NCC(O)COc1c(C)cc(-c2noc(-c3cc(OC)cc(CC(C)C)n3)n2)cc1C.

What is the InChIKey of N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide?

The InChIKey is WSYWSHLMUZUPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H64N8O12/c1-11-31-17-33(47-57-51(71-59-47)41-21-39(67-10)19-35(55-41)13-27(4)5)16-30(8)45(31)69-25-37(61)23-53-49(65)43(63)42(62)48(64)52-22-36(60)24-68-44-28(6)14-32(15-29(44)7)46-56-50(70-58-46)40-20-38(66-9)18-34(54-40)12-26(2)3/h14-21,26-27,36-37,42-43,60-63H,11-13,22-25H2,1-10H3,(H,52,64)(H,53,65).

What are the key properties of N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide?

N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide has a molecular weight of 981.12 g/mol, XLogP of 4.95, 24 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-ethyl-4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-6-methylphenoxy]-2-hydroxypropyl]-2,3-dihydroxy-N'-[2-hydroxy-3-[4-[5-[4-methoxy-6-(2-methylpropyl)-2-pyridinyl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenoxy]propyl]butanediamide is sourced from PubChem (CID 90728478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).