ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate

C31H34N4O4 — CID 149225443

About ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate

ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate (PubChem CID 149225443) has the molecular formula C31H34N4O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate.

Molecular Properties

• Compound Name: ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate
• PubChem CID: 149225443
• Molecular Formula: C31H34N4O4
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.26
• IUPAC Name: ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate
• SMILES: CCCC[C@@H](Nc1ccc(C(=O)CCCC(=O)OCC)cc1)c1ccc(-c2nnc(-c3ccccn3)o2)cc1
• InChI: InChI=1S/C31H34N4O4/c1-3-5-9-26(33-25-19-17-23(18-20-25)28(36)11-8-12-29(37)38-4-2)22-13-15-24(16-14-22)30-34-35-31(39-30)27-10-6-7-21-32-27/h6-7,10,13-21,26,33H,3-5,8-9,11-12H2,1-2H3/t26-/m1/s1
• InChIKey: XJGRCROZDYUCHO-AREMUKBSSA-N
• XLogP: 7.06
• TPSA: 107.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate?

The IUPAC name of ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate (CID 149225443) is ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate.

What is the SMILES notation for ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate?

The canonical SMILES for ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate is CCCC[C@@H](Nc1ccc(C(=O)CCCC(=O)OCC)cc1)c1ccc(-c2nnc(-c3ccccn3)o2)cc1.

What is the InChIKey of ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate?

The InChIKey is XJGRCROZDYUCHO-AREMUKBSSA-N. The full InChI is InChI=1S/C31H34N4O4/c1-3-5-9-26(33-25-19-17-23(18-20-25)28(36)11-8-12-29(37)38-4-2)22-13-15-24(16-14-22)30-34-35-31(39-30)27-10-6-7-21-32-27/h6-7,10,13-21,26,33H,3-5,8-9,11-12H2,1-2H3/t26-/m1/s1.

What are the key properties of ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate?

ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate has a molecular weight of 526.64 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-oxo-5-[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentyl]amino]phenyl]pentanoate is sourced from PubChem (CID 149225443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).