3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide

C33H36N4O5 — CID 145401634

About 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide

3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide (PubChem CID 145401634) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide
• PubChem CID: 145401634
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide
• SMILES: O=C/C=C/C(CC1CCCNC1=O)NC(=O)CNC(=O)C(Cc1cccc2ccccc12)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C33H36N4O5/c38-18-8-15-27(20-26-14-7-17-34-32(26)41)36-31(40)22-35-33(42)29(37-30(39)19-23-9-2-1-3-10-23)21-25-13-6-12-24-11-4-5-16-28(24)25/h1-6,8-13,15-16,18,26-27,29H,7,14,17,19-22H2,(H,34,41)(H,35,42)(H,36,40)(H,37,39)/b15-8+
• InChIKey: BMHJSBJJTXZKIC-OVCLIPMQSA-N
• XLogP: 2.38
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide?

The IUPAC name of 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide (CID 145401634) is 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide.

What is the SMILES notation for 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide?

The canonical SMILES for 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide is O=C/C=C/C(CC1CCCNC1=O)NC(=O)CNC(=O)C(Cc1cccc2ccccc12)NC(=O)Cc1ccccc1.

What is the InChIKey of 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide?

The InChIKey is BMHJSBJJTXZKIC-OVCLIPMQSA-N. The full InChI is InChI=1S/C33H36N4O5/c38-18-8-15-27(20-26-14-7-17-34-32(26)41)36-31(40)22-35-33(42)29(37-30(39)19-23-9-2-1-3-10-23)21-25-13-6-12-24-11-4-5-16-28(24)25/h1-6,8-13,15-16,18,26-27,29H,7,14,17,19-22H2,(H,34,41)(H,35,42)(H,36,40)(H,37,39)/b15-8+.

What are the key properties of 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide?

3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide has a molecular weight of 568.67 g/mol, XLogP of 2.38, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-1-yl-N-[2-oxo-2-[[(E)-5-oxo-1-(2-oxopiperidin-3-yl)pent-3-en-2-yl]amino]ethyl]-2-[(2-phenylacetyl)amino]propanamide is sourced from PubChem (CID 145401634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).