(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide

C26H35BrN2O2 — CID 100571204

About (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide (PubChem CID 100571204) has the molecular formula C26H35BrN2O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
• PubChem CID: 100571204
• Molecular Formula: C26H35BrN2O2
• Molecular Weight: 487.48 g/mol
• Exact Mass: 486.19
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1
• InChI: InChI=1S/C26H35BrN2O2/c1-5-6-16-28-26(31)20(4)29(18-22-8-7-9-24(27)17-22)25(30)15-12-21-10-13-23(14-11-21)19(2)3/h7-11,13-14,17,19-20H,5-6,12,15-16,18H2,1-4H3,(H,28,31)/t20-/m0/s1
• InChIKey: PDWCYLWMAGVQJR-FQEVSTJZSA-N
• XLogP: 5.84
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.48
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide (CID 100571204) is (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCc1ccc(C(C)C)cc1.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide?

The InChIKey is PDWCYLWMAGVQJR-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35BrN2O2/c1-5-6-16-28-26(31)20(4)29(18-22-8-7-9-24(27)17-22)25(30)15-12-21-10-13-23(14-11-21)19(2)3/h7-11,13-14,17,19-20H,5-6,12,15-16,18H2,1-4H3,(H,28,31)/t20-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide?

(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide has a molecular weight of 487.48 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100571204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).