(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide

C36H36N4O5 — CID 164956024

About (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide

(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide (PubChem CID 164956024) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide
• PubChem CID: 164956024
• Molecular Formula: C36H36N4O5
• Molecular Weight: 604.71 g/mol
• Exact Mass: 604.27
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide
• SMILES: O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)c1ccc2ccccc2n1)Cc1ccccc1
• InChI: InChI=1S/C36H36N4O5/c41-32(30-18-17-26-14-7-8-16-29(26)39-30)22-28(20-24-10-3-1-4-11-24)35(44)40-31(21-27-15-9-19-37-34(27)43)33(42)36(45)38-23-25-12-5-2-6-13-25/h1-8,10-14,16-18,27-28,31H,9,15,19-23H2,(H,37,43)(H,38,45)(H,40,44)/t27-,28+,31-/m0/s1
• InChIKey: BEIYXNNCCSUARF-QXIHQKPUSA-N
• XLogP: 3.95
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.71
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-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide?

The IUPAC name of (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide (CID 164956024) is (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide.

What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide?

The canonical SMILES for (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide is O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)c1ccc2ccccc2n1)Cc1ccccc1.

What is the InChIKey of (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide?

The InChIKey is BEIYXNNCCSUARF-QXIHQKPUSA-N. The full InChI is InChI=1S/C36H36N4O5/c41-32(30-18-17-26-14-7-8-16-29(26)39-30)22-28(20-24-10-3-1-4-11-24)35(44)40-31(21-27-15-9-19-37-34(27)43)33(42)36(45)38-23-25-12-5-2-6-13-25/h1-8,10-14,16-18,27-28,31H,9,15,19-23H2,(H,37,43)(H,38,45)(H,40,44)/t27-,28+,31-/m0/s1.

What are the key properties of (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide?

(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide has a molecular weight of 604.71 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-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-oxo-4-quinolin-2-ylbutanamide is sourced from PubChem (CID 164956024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).