[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

C20H21N3O6 — CID 7577145

About [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 7577145) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 7577145
• Molecular Formula: C20H21N3O6
• Molecular Weight: 399.40 g/mol
• Exact Mass: 399.14
• IUPAC Name: [(2S)-1-(4-carbamoylanilino)-1-oxopropan-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)Nc1ccc(C(N)=O)cc1
• InChI: InChI=1S/C20H21N3O6/c1-12(19(26)22-15-6-4-13(5-7-15)18(21)25)29-20(27)14-9-17(24)23(10-14)11-16-3-2-8-28-16/h2-8,12,14H,9-11H2,1H3,(H2,21,25)(H,22,26)/t12-,14-/m0/s1
• InChIKey: KRVKPAFHXIMKKO-JSGCOSHPSA-N
• XLogP: 1.30
• TPSA: 131.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.40
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate (CID 7577145) is [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-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)Nc1ccc(C(N)=O)cc1.

What is the InChIKey of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

The InChIKey is KRVKPAFHXIMKKO-JSGCOSHPSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12(19(26)22-15-6-4-13(5-7-15)18(21)25)29-20(27)14-9-17(24)23(10-14)11-16-3-2-8-28-16/h2-8,12,14H,9-11H2,1H3,(H2,21,25)(H,22,26)/t12-,14-/m0/s1.

What are the key properties of [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate?

[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 399.40 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 7577145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).