(2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C28H30FN5O6 — CID 68681801

About (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 68681801) has the molecular formula C28H30FN5O6 and a molecular weight of 551.58 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• PubChem CID: 68681801
• Molecular Formula: C28H30FN5O6
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.22
• IUPAC Name: (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• SMILES: O=C(Nc1ccc(C2CCC(CC(=O)N3C[C@H](O)C[C@H]3C(=O)O)CC2)cc1)c1nnc(Nc2ccccc2F)o1
• InChI: InChI=1S/C28H30FN5O6/c29-21-3-1-2-4-22(21)31-28-33-32-26(40-28)25(37)30-19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-24(36)34-15-20(35)14-23(34)27(38)39/h1-4,9-12,16-17,20,23,35H,5-8,13-15H2,(H,30,37)(H,31,33)(H,38,39)/t16?,17?,20-,23+/m1/s1
• InChIKey: HICWWIMREMVSDT-LTLARIRFSA-N
• XLogP: 3.91
• TPSA: 157.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 68681801) is (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(Nc1ccc(C2CCC(CC(=O)N3C[C@H](O)C[C@H]3C(=O)O)CC2)cc1)c1nnc(Nc2ccccc2F)o1.

What is the InChIKey of (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?

The InChIKey is HICWWIMREMVSDT-LTLARIRFSA-N. The full InChI is InChI=1S/C28H30FN5O6/c29-21-3-1-2-4-22(21)31-28-33-32-26(40-28)25(37)30-19-11-9-18(10-12-19)17-7-5-16(6-8-17)13-24(36)34-15-20(35)14-23(34)27(38)39/h1-4,9-12,16-17,20,23,35H,5-8,13-15H2,(H,30,37)(H,31,33)(H,38,39)/t16?,17?,20-,23+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?

(2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 551.58 g/mol, XLogP of 3.91, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[4-[4-[[5-(2-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]phenyl]cyclohexyl]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68681801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).