(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide

C29H32BrFN2O2S — CID 100670186

About (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100670186) has the molecular formula C29H32BrFN2O2S and a molecular weight of 571.56 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100670186
• Molecular Formula: C29H32BrFN2O2S
• Molecular Weight: 571.56 g/mol
• Exact Mass: 570.14
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1
• InChI: InChI=1S/C29H32BrFN2O2S/c1-2-3-16-32-29(35)27(18-22-8-5-4-6-9-22)33(19-24-10-7-11-25(30)17-24)28(34)21-36-20-23-12-14-26(31)15-13-23/h4-15,17,27H,2-3,16,18-21H2,1H3,(H,32,35)/t27-/m0/s1
• InChIKey: YYNZJBUPMVJSGI-MHZLTWQESA-N
• XLogP: 6.38
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.56
LogP ≤ 5	6.38
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 (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100670186) is (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccc(F)cc1.

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

The InChIKey is YYNZJBUPMVJSGI-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32BrFN2O2S/c1-2-3-16-32-29(35)27(18-22-8-5-4-6-9-22)33(19-24-10-7-11-25(30)17-24)28(34)21-36-20-23-12-14-26(31)15-13-23/h4-15,17,27H,2-3,16,18-21H2,1H3,(H,32,35)/t27-/m0/s1.

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

(2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 571.56 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100670186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).