(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C36H40BrN3O4S2 — CID 100675630

About (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100675630) has the molecular formula C36H40BrN3O4S2 and a molecular weight of 722.77 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100675630
• Molecular Formula: C36H40BrN3O4S2
• Molecular Weight: 722.77 g/mol
• Exact Mass: 721.16
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1
• InChI: InChI=1S/C36H40BrN3O4S2/c1-4-5-23-38-36(42)34(24-28-9-7-6-8-10-28)39(25-29-13-15-30(37)16-14-29)35(41)26-40(31-17-11-27(2)12-18-31)46(43,44)33-21-19-32(45-3)20-22-33/h6-22,34H,4-5,23-26H2,1-3H3,(H,38,42)/t34-/m0/s1
• InChIKey: KOJSFPCPLMGVJE-UMSFTDKQSA-N
• XLogP: 7.23
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.77
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100675630) is (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(SC)cc1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is KOJSFPCPLMGVJE-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H40BrN3O4S2/c1-4-5-23-38-36(42)34(24-28-9-7-6-8-10-28)39(25-29-13-15-30(37)16-14-29)35(41)26-40(31-17-11-27(2)12-18-31)46(43,44)33-21-19-32(45-3)20-22-33/h6-22,34H,4-5,23-26H2,1-3H3,(H,38,42)/t34-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 722.77 g/mol, XLogP of 7.23, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100675630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).