(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

C28H29BrCl2N2O2 — CID 100671631

About (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100671631) has the molecular formula C28H29BrCl2N2O2 and a molecular weight of 576.36 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100671631
• Molecular Formula: C28H29BrCl2N2O2
• Molecular Weight: 576.36 g/mol
• Exact Mass: 574.08
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H29BrCl2N2O2/c1-2-3-14-32-28(35)26(17-20-8-5-4-6-9-20)33(19-22-10-7-11-23(29)15-22)27(34)18-21-12-13-24(30)25(31)16-21/h4-13,15-16,26H,2-3,14,17-19H2,1H3,(H,32,35)/t26-/m1/s1
• InChIKey: LLJHCOUAMXBCGV-AREMUKBSSA-N
• XLogP: 6.85
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.36
LogP ≤ 5	6.85
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 (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100671631) is (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)c(Cl)c1.

What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is LLJHCOUAMXBCGV-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29BrCl2N2O2/c1-2-3-14-32-28(35)26(17-20-8-5-4-6-9-20)33(19-22-10-7-11-23(29)15-22)27(34)18-21-12-13-24(30)25(31)16-21/h4-13,15-16,26H,2-3,14,17-19H2,1H3,(H,32,35)/t26-/m1/s1.

What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 576.36 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100671631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).