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

C36H39BrClN3O5S — CID 100676395

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

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100676395) has the molecular formula C36H39BrClN3O5S and a molecular weight of 741.15 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100676395
• Molecular Formula: C36H39BrClN3O5S
• Molecular Weight: 741.15 g/mol
• Exact Mass: 739.15
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C36H39BrClN3O5S/c1-3-5-23-39-36(43)33(24-27-11-7-6-8-12-27)40(25-28-15-17-29(37)18-16-28)35(42)26-41(32-13-9-10-14-34(32)46-4-2)47(44,45)31-21-19-30(38)20-22-31/h6-22,33H,3-5,23-26H2,1-2H3,(H,39,43)/t33-/m1/s1
• InChIKey: GAIPLJPSRNJQNP-MGBGTMOVSA-N
• XLogP: 7.25
• 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	741.15
LogP ≤ 5	7.25
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-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100676395) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is GAIPLJPSRNJQNP-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H39BrClN3O5S/c1-3-5-23-39-36(43)33(24-27-11-7-6-8-12-27)40(25-28-15-17-29(37)18-16-28)35(42)26-41(32-13-9-10-14-34(32)46-4-2)47(44,45)31-21-19-30(38)20-22-31/h6-22,33H,3-5,23-26H2,1-2H3,(H,39,43)/t33-/m1/s1.

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

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 741.15 g/mol, XLogP of 7.25, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100676395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).