(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C29H33BrClN3O4S — CID 100621497

About (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100621497) has the molecular formula C29H33BrClN3O4S and a molecular weight of 635.02 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100621497
• Molecular Formula: C29H33BrClN3O4S
• Molecular Weight: 635.02 g/mol
• Exact Mass: 633.11
• IUPAC Name: (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
• InChI: InChI=1S/C29H33BrClN3O4S/c1-3-4-17-32-29(36)27(19-22-9-6-5-7-10-22)33(20-23-11-8-12-25(31)18-23)28(35)21-34(39(2,37)38)26-15-13-24(30)14-16-26/h5-16,18,27H,3-4,17,19-21H2,1-2H3,(H,32,36)/t27-/m1/s1
• InChIKey: QISFTDOGMKVPAW-HHHXNRCGSA-N
• XLogP: 5.42
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.02
LogP ≤ 5	5.42
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 (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100621497) is (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Cl)c1)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is QISFTDOGMKVPAW-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H33BrClN3O4S/c1-3-4-17-32-29(36)27(19-22-9-6-5-7-10-22)33(20-23-11-8-12-25(31)18-23)28(35)21-34(39(2,37)38)26-15-13-24(30)14-16-26/h5-16,18,27H,3-4,17,19-21H2,1-2H3,(H,32,36)/t27-/m1/s1.

What are the key properties of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 635.02 g/mol, XLogP of 5.42, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100621497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).