(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C36H39BrFN3O5S — CID 100657291

About (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100657291) has the molecular formula C36H39BrFN3O5S and a molecular weight of 724.69 g/mol. Its IUPAC name is (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100657291
• Molecular Formula: C36H39BrFN3O5S
• Molecular Weight: 724.69 g/mol
• Exact Mass: 723.18
• IUPAC Name: (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C36H39BrFN3O5S/c1-4-5-21-39-36(43)33(22-27-9-7-6-8-10-27)40(24-28-13-15-29(38)16-14-28)35(42)25-41(30-17-11-26(2)12-18-30)47(44,45)31-19-20-34(46-3)32(37)23-31/h6-20,23,33H,4-5,21-22,24-25H2,1-3H3,(H,39,43)/t33-/m0/s1
• InChIKey: QMQANCQGSQDKQB-XIFFEERXSA-N
• XLogP: 6.66
• 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	724.69
LogP ≤ 5	6.66
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-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100657291) is (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1.

What is the InChIKey of (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is QMQANCQGSQDKQB-XIFFEERXSA-N. The full InChI is InChI=1S/C36H39BrFN3O5S/c1-4-5-21-39-36(43)33(22-27-9-7-6-8-10-27)40(24-28-13-15-29(38)16-14-28)35(42)25-41(30-17-11-26(2)12-18-30)47(44,45)31-19-20-34(46-3)32(37)23-31/h6-20,23,33H,4-5,21-22,24-25H2,1-3H3,(H,39,43)/t33-/m0/s1.

What are the key properties of (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 724.69 g/mol, XLogP of 6.66, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100657291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).