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

C28H30BrIN2O3 — CID 100670696

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

(2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100670696) has the molecular formula C28H30BrIN2O3 and a molecular weight of 649.37 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100670696
• Molecular Formula: C28H30BrIN2O3
• Molecular Weight: 649.37 g/mol
• Exact Mass: 648.05
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1
• InChI: InChI=1S/C28H30BrIN2O3/c1-2-3-16-31-28(34)26(18-21-8-5-4-6-9-21)32(19-22-10-7-11-23(29)17-22)27(33)20-35-25-14-12-24(30)13-15-25/h4-15,17,26H,2-3,16,18-20H2,1H3,(H,31,34)/t26-/m1/s1
• InChIKey: KCNFLYBMLASYBF-AREMUKBSSA-N
• XLogP: 5.99
• 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	649.37
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100670696) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1.

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

The InChIKey is KCNFLYBMLASYBF-AREMUKBSSA-N. The full InChI is InChI=1S/C28H30BrIN2O3/c1-2-3-16-31-28(34)26(18-21-8-5-4-6-9-21)32(19-22-10-7-11-23(29)17-22)27(33)20-35-25-14-12-24(30)13-15-25/h4-15,17,26H,2-3,16,18-20H2,1H3,(H,31,34)/t26-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 649.37 g/mol, XLogP of 5.99, 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-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100670696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).