2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H35BrN2O3S — CID 133173248

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

2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173248) has the molecular formula C30H35BrN2O3S and a molecular weight of 583.59 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133173248
• Molecular Formula: C30H35BrN2O3S
• Molecular Weight: 583.59 g/mol
• Exact Mass: 582.16
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: COc1ccc(CSCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C30H35BrN2O3S/c1-22(2)18-32-30(35)28(17-23-7-5-4-6-8-23)33(19-24-9-13-26(31)14-10-24)29(34)21-37-20-25-11-15-27(36-3)16-12-25/h4-16,22,28H,17-21H2,1-3H3,(H,32,35)
• InChIKey: MCNJSSPKDFHVKN-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.59
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173248) is 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1ccc(CSCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)cc1.

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

The InChIKey is MCNJSSPKDFHVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35BrN2O3S/c1-22(2)18-32-30(35)28(17-23-7-5-4-6-8-23)33(19-24-9-13-26(31)14-10-24)29(34)21-37-20-25-11-15-27(36-3)16-12-25/h4-16,22,28H,17-21H2,1-3H3,(H,32,35).

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

2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 583.59 g/mol, XLogP of 6.10, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).