2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C29H32Br2N2O2S — CID 133228778

About 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133228778) has the molecular formula C29H32Br2N2O2S and a molecular weight of 632.46 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133228778
• Molecular Formula: C29H32Br2N2O2S
• Molecular Weight: 632.46 g/mol
• Exact Mass: 630.06
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Br)cc1
• InChI: InChI=1S/C29H32Br2N2O2S/c1-3-21(2)32-29(35)27(17-22-7-5-4-6-8-22)33(18-23-9-13-25(30)14-10-23)28(34)20-36-19-24-11-15-26(31)16-12-24/h4-16,21,27H,3,17-20H2,1-2H3,(H,32,35)
• InChIKey: ZUQFNIGJGKLAML-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 49.41 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	632.46
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133228778) is 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CSCc1ccc(Br)cc1.

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

The InChIKey is ZUQFNIGJGKLAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Br2N2O2S/c1-3-21(2)32-29(35)27(17-22-7-5-4-6-8-22)33(18-23-9-13-25(30)14-10-23)28(34)20-36-19-24-11-15-26(31)16-12-24/h4-16,21,27H,3,17-20H2,1-2H3,(H,32,35).

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

2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 632.46 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-[(4-bromophenyl)methylsulfanyl]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133228778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).