(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C32H39BrN2O3 — CID 100596361

About (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100596361) has the molecular formula C32H39BrN2O3 and a molecular weight of 579.58 g/mol. Its IUPAC name is (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100596361
• Molecular Formula: C32H39BrN2O3
• Molecular Weight: 579.58 g/mol
• Exact Mass: 578.21
• IUPAC Name: (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br
• InChI: InChI=1S/C32H39BrN2O3/c1-5-6-17-34-32(37)29(19-25-12-8-7-9-13-25)35(21-26-14-10-11-24(4)18-26)31(36)22-38-30-16-15-27(23(2)3)20-28(30)33/h7-16,18,20,23,29H,5-6,17,19,21-22H2,1-4H3,(H,34,37)/t29-/m1/s1
• InChIKey: HWIFULCJAFOIFH-GDLZYMKVSA-N
• XLogP: 6.82
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	6.82
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-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100596361) is (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br.

What is the InChIKey of (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is HWIFULCJAFOIFH-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H39BrN2O3/c1-5-6-17-34-32(37)29(19-25-12-8-7-9-13-25)35(21-26-14-10-11-24(4)18-26)31(36)22-38-30-16-15-27(23(2)3)20-28(30)33/h7-16,18,20,23,29H,5-6,17,19,21-22H2,1-4H3,(H,34,37)/t29-/m1/s1.

What are the key properties of (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 579.58 g/mol, XLogP of 6.82, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100596361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).