(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide

C36H38ClN3O6 — CID 165046808

About (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide

(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide (PubChem CID 165046808) has the molecular formula C36H38ClN3O6 and a molecular weight of 644.17 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-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide
• PubChem CID: 165046808
• Molecular Formula: C36H38ClN3O6
• Molecular Weight: 644.17 g/mol
• Exact Mass: 643.24
• IUPAC Name: (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide
• SMILES: O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)C1C=C2C=C(Cl)C=CC2OC1)Cc1ccccc1
• InChI: InChI=1S/C36H38ClN3O6/c37-29-13-14-32-26(18-29)17-28(22-46-32)31(41)20-27(16-23-8-3-1-4-9-23)35(44)40-30(19-25-12-7-15-38-34(25)43)33(42)36(45)39-21-24-10-5-2-6-11-24/h1-6,8-11,13-14,17-18,25,27-28,30,32H,7,12,15-16,19-22H2,(H,38,43)(H,39,45)(H,40,44)/t25-,27+,28?,30-,32?/m0/s1
• InChIKey: PAPWVPJVFINQAD-CPUWUMPCSA-N
• XLogP: 3.72
• TPSA: 130.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.17
LogP ≤ 5	3.72
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-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide?

The IUPAC name of (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide (CID 165046808) is (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide.

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-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide?

The canonical SMILES for (2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide is O=C(NCc1ccccc1)C(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@@H](CC(=O)C1C=C2C=C(Cl)C=CC2OC1)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-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide?

The InChIKey is PAPWVPJVFINQAD-CPUWUMPCSA-N. The full InChI is InChI=1S/C36H38ClN3O6/c37-29-13-14-32-26(18-29)17-28(22-46-32)31(41)20-27(16-23-8-3-1-4-9-23)35(44)40-30(19-25-12-7-15-38-34(25)43)33(42)36(45)39-21-24-10-5-2-6-11-24/h1-6,8-11,13-14,17-18,25,27-28,30,32H,7,12,15-16,19-22H2,(H,38,43)(H,39,45)(H,40,44)/t25-,27+,28?,30-,32?/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-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide?

(2R)-2-benzyl-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopiperidin-3-yl]butan-2-yl]-4-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide has a molecular weight of 644.17 g/mol, XLogP of 3.72, 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-(6-chloro-3,8a-dihydro-2H-chromen-3-yl)-4-oxobutanamide is sourced from PubChem (CID 165046808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).