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

C36H39Br2N3O5S — CID 133259115

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

2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259115) has the molecular formula C36H39Br2N3O5S and a molecular weight of 785.60 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• PubChem CID: 133259115
• Molecular Formula: C36H39Br2N3O5S
• Molecular Weight: 785.60 g/mol
• Exact Mass: 783.10
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C36H39Br2N3O5S/c1-4-26(3)39-36(43)34(23-27-9-7-6-8-10-27)40(24-28-11-13-29(37)14-12-28)35(42)25-41(31-17-19-32(20-18-31)46-5-2)47(44,45)33-21-15-30(38)16-22-33/h6-22,26,34H,4-5,23-25H2,1-3H3,(H,39,43)
• InChIKey: UKQZUCCREQBUCG-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.60
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259115) is 2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

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

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)CC)S(=O)(=O)c2ccc(Br)cc2)cc1.

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

The InChIKey is UKQZUCCREQBUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39Br2N3O5S/c1-4-26(3)39-36(43)34(23-27-9-7-6-8-10-27)40(24-28-11-13-29(37)14-12-28)35(42)25-41(31-17-19-32(20-18-31)46-5-2)47(44,45)33-21-15-30(38)16-22-33/h6-22,26,34H,4-5,23-25H2,1-3H3,(H,39,43).

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

2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 785.60 g/mol, XLogP of 7.36, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).