(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

C28H30Cl2N2O2 — CID 100585371

About (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100585371) has the molecular formula C28H30Cl2N2O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100585371
• Molecular Formula: C28H30Cl2N2O2
• Molecular Weight: 497.47 g/mol
• Exact Mass: 496.17
• IUPAC Name: (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C28H30Cl2N2O2/c1-2-3-17-31-28(34)26(18-21-11-6-4-7-12-21)32(20-22-13-8-5-9-14-22)27(33)19-23-24(29)15-10-16-25(23)30/h4-16,26H,2-3,17-20H2,1H3,(H,31,34)/t26-/m0/s1
• InChIKey: RJJNBNOMZXDJRO-SANMLTNESA-N
• XLogP: 6.09
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100585371) is (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1c(Cl)cccc1Cl.

What is the InChIKey of (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is RJJNBNOMZXDJRO-SANMLTNESA-N. The full InChI is InChI=1S/C28H30Cl2N2O2/c1-2-3-17-31-28(34)26(18-21-11-6-4-7-12-21)32(20-22-13-8-5-9-14-22)27(33)19-23-24(29)15-10-16-25(23)30/h4-16,26H,2-3,17-20H2,1H3,(H,31,34)/t26-/m0/s1.

What are the key properties of (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?

(2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 497.47 g/mol, XLogP of 6.09, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[benzyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100585371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).