(2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

C28H30BrClN2O3 — CID 100669402

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100669402) has the molecular formula C28H30BrClN2O3 and a molecular weight of 557.92 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100669402
• Molecular Formula: C28H30BrClN2O3
• Molecular Weight: 557.92 g/mol
• Exact Mass: 556.11
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl
• InChI: InChI=1S/C28H30BrClN2O3/c1-2-3-16-31-28(34)25(18-21-10-5-4-6-11-21)32(19-22-12-9-13-23(29)17-22)27(33)20-35-26-15-8-7-14-24(26)30/h4-15,17,25H,2-3,16,18-20H2,1H3,(H,31,34)/t25-/m1/s1
• InChIKey: ABPHIJZWLFMXSW-RUZDIDTESA-N
• XLogP: 6.04
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100669402) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccccc1Cl.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is ABPHIJZWLFMXSW-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30BrClN2O3/c1-2-3-16-31-28(34)25(18-21-10-5-4-6-11-21)32(19-22-12-9-13-23(29)17-22)27(33)20-35-26-15-8-7-14-24(26)30/h4-15,17,25H,2-3,16,18-20H2,1H3,(H,31,34)/t25-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 557.92 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100669402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).