ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate

C30H33N5O4 — CID 172760706

About ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate

ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate (PubChem CID 172760706) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate
• PubChem CID: 172760706
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate
• SMILES: CCCCC(Nc1ccc(C(=O)N[C@H](C)C(=O)OCC)cc1)c1ccc(-c2nnc(-c3ccccn3)o2)cc1
• InChI: InChI=1S/C30H33N5O4/c1-4-6-9-25(33-24-17-15-22(16-18-24)27(36)32-20(3)30(37)38-5-2)21-11-13-23(14-12-21)28-34-35-29(39-28)26-10-7-8-19-31-26/h7-8,10-20,25,33H,4-6,9H2,1-3H3,(H,32,36)/t20-,25?/m1/s1
• InChIKey: LQLAESPGUWRFEL-VGOKPJQXSA-N
• XLogP: 5.82
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate (CID 172760706) is ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate.

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

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

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

The InChIKey is LQLAESPGUWRFEL-VGOKPJQXSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-4-6-9-25(33-24-17-15-22(16-18-24)27(36)32-20(3)30(37)38-5-2)21-11-13-23(14-12-21)28-34-35-29(39-28)26-10-7-8-19-31-26/h7-8,10-20,25,33H,4-6,9H2,1-3H3,(H,32,36)/t20-,25?/m1/s1.

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

ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate has a molecular weight of 527.63 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[[4-[1-[4-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 172760706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).