[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C20H20N4O6 — CID 8955716

About [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8955716) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 8955716
• Molecular Formula: C20H20N4O6
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.14
• IUPAC Name: [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
• SMILES: C[C@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
• InChI: InChI=1S/C20H20N4O6/c1-11(18(26)21-13-4-5-15-16(8-13)23-20(28)22-15)30-19(27)12-7-17(25)24(9-12)10-14-3-2-6-29-14/h2-6,8,11-12H,7,9-10H2,1H3,(H,21,26)(H2,22,23,28)/t11-,12-/m0/s1
• InChIKey: GSQJSBZDDXCBCS-RYUDHWBXSA-N
• XLogP: 1.37
• TPSA: 137.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.40
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 8955716) is [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is C[C@H](OC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.

What is the InChIKey of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is GSQJSBZDDXCBCS-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-11(18(26)21-13-4-5-15-16(8-13)23-20(28)22-15)30-19(27)12-7-17(25)24(9-12)10-14-3-2-6-29-14/h2-6,8,11-12H,7,9-10H2,1H3,(H,21,26)(H2,22,23,28)/t11-,12-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8955716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).