(2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide

C32H37N3O6 — CID 165106561

About (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide

(2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide (PubChem CID 165106561) has the molecular formula C32H37N3O6 and a molecular weight of 559.66 g/mol. Its IUPAC name is (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide
• PubChem CID: 165106561
• Molecular Formula: C32H37N3O6
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.27
• IUPAC Name: (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide
• SMILES: CC(C)C[C@H](CC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H37N3O6/c1-20(2)15-24(17-26(36)28-18-22-11-6-7-13-27(22)41-28)31(39)35-25(16-23-12-8-14-33-30(23)38)29(37)32(40)34-19-21-9-4-3-5-10-21/h3-7,9-11,13,18,20,23-25H,8,12,14-17,19H2,1-2H3,(H,33,38)(H,34,40)(H,35,39)/t23-,24+,25-/m0/s1
• InChIKey: ZFRKBKXHGZKKAZ-GVAUOCQISA-N
• XLogP: 3.95
• TPSA: 134.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide?

The IUPAC name of (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide (CID 165106561) is (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide.

What is the SMILES notation for (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide?

The canonical SMILES for (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide is CC(C)C[C@H](CC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)C(=O)NCc1ccccc1.

What is the InChIKey of (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide?

The InChIKey is ZFRKBKXHGZKKAZ-GVAUOCQISA-N. The full InChI is InChI=1S/C32H37N3O6/c1-20(2)15-24(17-26(36)28-18-22-11-6-7-13-27(22)41-28)31(39)35-25(16-23-12-8-14-33-30(23)38)29(37)32(40)34-19-21-9-4-3-5-10-21/h3-7,9-11,13,18,20,23-25H,8,12,14-17,19H2,1-2H3,(H,33,38)(H,34,40)(H,35,39)/t23-,24+,25-/m0/s1.

What are the key properties of (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide?

(2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide has a molecular weight of 559.66 g/mol, XLogP of 3.95, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[2-(1-benzofuran-2-yl)-2-oxoethyl]-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 165106561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).