(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C35H37Br2N3O4S — CID 125077883

About (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 125077883) has the molecular formula C35H37Br2N3O4S and a molecular weight of 755.57 g/mol. Its IUPAC name is (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 125077883
• Molecular Formula: C35H37Br2N3O4S
• Molecular Weight: 755.57 g/mol
• Exact Mass: 753.09
• IUPAC Name: (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2cccc(Br)c2)cc1
• InChI: InChI=1S/C35H37Br2N3O4S/c1-25(2)22-38-35(42)33(20-27-8-5-4-6-9-27)39(23-28-14-16-29(36)17-15-28)34(41)24-40(31-11-7-10-30(37)21-31)45(43,44)32-18-12-26(3)13-19-32/h4-19,21,25,33H,20,22-24H2,1-3H3,(H,38,42)/t33-/m1/s1
• InChIKey: FCIXNLRWXGDLKN-MGBGTMOVSA-N
• XLogP: 7.13
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.57
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 125077883) is (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NCC(C)C)c2cccc(Br)c2)cc1.

What is the InChIKey of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is FCIXNLRWXGDLKN-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H37Br2N3O4S/c1-25(2)22-38-35(42)33(20-27-8-5-4-6-9-27)39(23-28-14-16-29(36)17-15-28)34(41)24-40(31-11-7-10-30(37)21-31)45(43,44)32-18-12-26(3)13-19-32/h4-19,21,25,33H,20,22-24H2,1-3H3,(H,38,42)/t33-/m1/s1.

What are the key properties of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 755.57 g/mol, XLogP of 7.13, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 125077883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).