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

C36H39BrClN3O4S — CID 100674148

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

(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100674148) has the molecular formula C36H39BrClN3O4S and a molecular weight of 725.15 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100674148
• Molecular Formula: C36H39BrClN3O4S
• Molecular Weight: 725.15 g/mol
• Exact Mass: 723.15
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C36H39BrClN3O4S/c1-4-5-22-39-36(43)34(23-28-10-7-6-8-11-28)40(24-29-16-18-30(37)19-17-29)35(42)25-41(33-13-9-12-32(38)27(33)3)46(44,45)31-20-14-26(2)15-21-31/h6-21,34H,4-5,22-25H2,1-3H3,(H,39,43)/t34-/m0/s1
• InChIKey: QRCTXTSJWRGSNK-UMSFTDKQSA-N
• XLogP: 7.47
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.15
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100674148) is (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(C)cc1.

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

The InChIKey is QRCTXTSJWRGSNK-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H39BrClN3O4S/c1-4-5-22-39-36(43)34(23-28-10-7-6-8-11-28)40(24-29-16-18-30(37)19-17-29)35(42)25-41(33-13-9-12-32(38)27(33)3)46(44,45)31-20-14-26(2)15-21-31/h6-21,34H,4-5,22-25H2,1-3H3,(H,39,43)/t34-/m0/s1.

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

(2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 725.15 g/mol, XLogP of 7.47, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100674148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).