N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide

C26H27BrN4O2 — CID 59110641

About N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide

N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide (PubChem CID 59110641) has the molecular formula C26H27BrN4O2 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide
• PubChem CID: 59110641
• Molecular Formula: C26H27BrN4O2
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.13
• IUPAC Name: N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H27BrN4O2/c1-17(19-8-12-21(27)13-9-19)30-25(32)23(16-7-18-5-3-2-4-6-18)26(33)31-22-14-10-20(11-15-22)24(28)29/h2-6,8-15,17,23H,7,16H2,1H3,(H3,28,29)(H,30,32)(H,31,33)/t17-,23?/m0/s1
• InChIKey: SXHZSCYERRMFEU-NVHKAFQKSA-N
• XLogP: 4.80
• TPSA: 108.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide?

The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide (CID 59110641) is N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide.

What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide?

The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide is [H]/N=C(\N)c1ccc(NC(=O)C(CCc2ccccc2)C(=O)N[C@@H](C)c2ccc(Br)cc2)cc1.

What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide?

The InChIKey is SXHZSCYERRMFEU-NVHKAFQKSA-N. The full InChI is InChI=1S/C26H27BrN4O2/c1-17(19-8-12-21(27)13-9-19)30-25(32)23(16-7-18-5-3-2-4-6-18)26(33)31-22-14-10-20(11-15-22)24(28)29/h2-6,8-15,17,23H,7,16H2,1H3,(H3,28,29)(H,30,32)(H,31,33)/t17-,23?/m0/s1.

What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide?

N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide has a molecular weight of 507.43 g/mol, XLogP of 4.80, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(4-bromophenyl)ethyl]-N'-(4-carbamimidoylphenyl)-2-(2-phenylethyl)propanediamide is sourced from PubChem (CID 59110641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).