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

C37H42BrN3O5S — CID 100588342

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

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100588342) has the molecular formula C37H42BrN3O5S and a molecular weight of 720.73 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100588342
• Molecular Formula: C37H42BrN3O5S
• Molecular Weight: 720.73 g/mol
• Exact Mass: 719.20
• IUPAC Name: (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C37H42BrN3O5S/c1-4-6-24-39-37(43)35(25-29-13-8-7-9-14-29)40(26-30-15-11-10-12-28(30)3)36(42)27-41(32-18-20-33(21-19-32)46-5-2)47(44,45)34-22-16-31(38)17-23-34/h7-23,35H,4-6,24-27H2,1-3H3,(H,39,43)/t35-/m1/s1
• InChIKey: MNVCZWMISGOIMK-PGUFJCEWSA-N
• XLogP: 6.91
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.73
LogP ≤ 5	6.91
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 (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100588342) is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CN(c1ccc(OCC)cc1)S(=O)(=O)c1ccc(Br)cc1.

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

The InChIKey is MNVCZWMISGOIMK-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H42BrN3O5S/c1-4-6-24-39-37(43)35(25-29-13-8-7-9-14-29)40(26-30-15-11-10-12-28(30)3)36(42)27-41(32-18-20-33(21-19-32)46-5-2)47(44,45)34-22-16-31(38)17-23-34/h7-23,35H,4-6,24-27H2,1-3H3,(H,39,43)/t35-/m1/s1.

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

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 720.73 g/mol, XLogP of 6.91, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100588342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).