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

C29H32BrClN2O3 — CID 100669654

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

(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100669654) has the molecular formula C29H32BrClN2O3 and a molecular weight of 571.94 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100669654
• Molecular Formula: C29H32BrClN2O3
• Molecular Weight: 571.94 g/mol
• Exact Mass: 570.13
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C29H32BrClN2O3/c1-3-4-15-32-29(35)27(18-22-9-6-5-7-10-22)33(19-23-11-8-12-24(30)17-23)28(34)20-36-25-13-14-26(31)21(2)16-25/h5-14,16-17,27H,3-4,15,18-20H2,1-2H3,(H,32,35)/t27-/m1/s1
• InChIKey: DKHFSOJWZAFQIZ-HHHXNRCGSA-N
• XLogP: 6.35
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.94
LogP ≤ 5	6.35
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-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100669654) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)c(C)c1.

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

The InChIKey is DKHFSOJWZAFQIZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32BrClN2O3/c1-3-4-15-32-29(35)27(18-22-9-6-5-7-10-22)33(19-23-11-8-12-24(30)17-23)28(34)20-36-25-13-14-26(31)21(2)16-25/h5-14,16-17,27H,3-4,15,18-20H2,1-2H3,(H,32,35)/t27-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 571.94 g/mol, XLogP of 6.35, 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-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100669654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).