[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C21H22FN3O6 — CID 55935306

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55935306) has the molecular formula C21H22FN3O6 and a molecular weight of 431.42 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
• PubChem CID: 55935306
• Molecular Formula: C21H22FN3O6
• Molecular Weight: 431.42 g/mol
• Exact Mass: 431.15
• IUPAC Name: [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
• SMILES: NC(=O)CCN(C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)c1ccc(F)cc1
• InChI: InChI=1S/C21H22FN3O6/c22-14-5-7-15(8-6-14)24(11-9-18(23)26)19(27)13-31-21(29)16-3-1-10-25(16)20(28)17-4-2-12-30-17/h2,4-8,12,16H,1,3,9-11,13H2,(H2,23,26)/t16-/m0/s1
• InChIKey: PTDQGZUHWQUKIT-INIZCTEOSA-N
• XLogP: 1.48
• TPSA: 123.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.42
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55935306) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is NC(=O)CCN(C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)c1ccc(F)cc1.

What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The InChIKey is PTDQGZUHWQUKIT-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22FN3O6/c22-14-5-7-15(8-6-14)24(11-9-18(23)26)19(27)13-31-21(29)16-3-1-10-25(16)20(28)17-4-2-12-30-17/h2,4-8,12,16H,1,3,9-11,13H2,(H2,23,26)/t16-/m0/s1.

What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 431.42 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55935306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).