(2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid

C25H25N5O4 — CID 68681989

About (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid

(2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid (PubChem CID 68681989) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid
• PubChem CID: 68681989
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid
• SMILES: C[C@H](C(=O)O)C1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(C#N)cc4)o3)cc2)CC1
• InChI: InChI=1S/C25H25N5O4/c1-15(24(32)33)17-4-6-18(7-5-17)19-8-12-20(13-9-19)27-22(31)23-29-30-25(34-23)28-21-10-2-16(14-26)3-11-21/h2-3,8-13,15,17-18H,4-7H2,1H3,(H,27,31)(H,28,30)(H,32,33)/t15-,17?,18?/m0/s1
• InChIKey: MHSLUKDFLVHLOZ-ZLPCBKJTSA-N
• XLogP: 4.93
• TPSA: 141.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid?

The IUPAC name of (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid (CID 68681989) is (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid.

What is the SMILES notation for (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid?

The canonical SMILES for (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid is C[C@H](C(=O)O)C1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(C#N)cc4)o3)cc2)CC1.

What is the InChIKey of (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid?

The InChIKey is MHSLUKDFLVHLOZ-ZLPCBKJTSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-15(24(32)33)17-4-6-18(7-5-17)19-8-12-20(13-9-19)27-22(31)23-29-30-25(34-23)28-21-10-2-16(14-26)3-11-21/h2-3,8-13,15,17-18H,4-7H2,1H3,(H,27,31)(H,28,30)(H,32,33)/t15-,17?,18?/m0/s1.

What are the key properties of (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid?

(2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid has a molecular weight of 459.51 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-[4-[[5-(4-cyanoanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]propanoic acid is sourced from PubChem (CID 68681989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).