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

C36H39Br2N3O5S — CID 125088624

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

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125088624) has the molecular formula C36H39Br2N3O5S and a molecular weight of 785.60 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 125088624
• Molecular Formula: C36H39Br2N3O5S
• Molecular Weight: 785.60 g/mol
• Exact Mass: 783.10
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C36H39Br2N3O5S/c1-5-46-31-19-17-30(18-20-31)41(47(44,45)32-21-15-29(38)16-22-32)25-34(42)40(24-27-11-13-28(37)14-12-27)33(35(43)39-36(2,3)4)23-26-9-7-6-8-10-26/h6-22,33H,5,23-25H2,1-4H3,(H,39,43)/t33-/m1/s1
• InChIKey: FZIBGQHVDYZKMX-MGBGTMOVSA-N
• XLogP: 7.36
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• 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 (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125088624) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

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

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

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

The InChIKey is FZIBGQHVDYZKMX-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H39Br2N3O5S/c1-5-46-31-19-17-30(18-20-31)41(47(44,45)32-21-15-29(38)16-22-32)25-34(42)40(24-27-11-13-28(37)14-12-27)33(35(43)39-36(2,3)4)23-26-9-7-6-8-10-26/h6-22,33H,5,23-25H2,1-4H3,(H,39,43)/t33-/m1/s1.

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

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 785.60 g/mol, XLogP of 7.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125088624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).