(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide

C25H33BrN2O2 — CID 100735738

About (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100735738) has the molecular formula C25H33BrN2O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100735738
• Molecular Formula: C25H33BrN2O2
• Molecular Weight: 473.46 g/mol
• Exact Mass: 472.17
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C25H33BrN2O2/c1-5-20-6-8-21(9-7-20)12-15-24(29)28(17-22-10-13-23(26)14-11-22)19(4)25(30)27-16-18(2)3/h6-11,13-14,18-19H,5,12,15-17H2,1-4H3,(H,27,30)/t19-/m0/s1
• InChIKey: GCGCMFBWXJGNKC-IBGZPJMESA-N
• XLogP: 5.13
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide (CID 100735738) is (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide is CCc1ccc(CCC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NCC(C)C)cc1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is GCGCMFBWXJGNKC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H33BrN2O2/c1-5-20-6-8-21(9-7-20)12-15-24(29)28(17-22-10-13-23(26)14-11-22)19(4)25(30)27-16-18(2)3/h6-11,13-14,18-19H,5,12,15-17H2,1-4H3,(H,27,30)/t19-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide?

(2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 473.46 g/mol, XLogP of 5.13, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[3-(4-ethylphenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100735738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).