3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

C33H38ClN5O3 — CID 67765275

About 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 67765275) has the molecular formula C33H38ClN5O3 and a molecular weight of 588.15 g/mol. Its IUPAC name is 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
• PubChem CID: 67765275
• Molecular Formula: C33H38ClN5O3
• Molecular Weight: 588.15 g/mol
• Exact Mass: 587.27
• IUPAC Name: 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid
• SMILES: CC(NC(=NCN)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)cc1
• InChI: InChI=1S/C33H38ClN5O3/c1-23(25-11-15-29(34)16-12-25)38-33(37-22-35)39(30-17-13-27(14-18-30)26-5-3-2-4-6-26)21-24-7-9-28(10-8-24)32(42)36-20-19-31(40)41/h5,7-18,23H,2-4,6,19-22,35H2,1H3,(H,36,42)(H,37,38)(H,40,41)
• InChIKey: OQWBGCNOUYEWIC-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 120.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.15
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid (CID 67765275) is 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is CC(NC(=NCN)N(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccc(Cl)cc1.

What is the InChIKey of 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?

The InChIKey is OQWBGCNOUYEWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O3/c1-23(25-11-15-29(34)16-12-25)38-33(37-22-35)39(30-17-13-27(14-18-30)26-5-3-2-4-6-26)21-24-7-9-28(10-8-24)32(42)36-20-19-31(40)41/h5,7-18,23H,2-4,6,19-22,35H2,1H3,(H,36,42)(H,37,38)(H,40,41).

What are the key properties of 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid?

3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 588.15 g/mol, XLogP of 6.13, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[N-[N'-(aminomethyl)-N-[1-(4-chlorophenyl)ethyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 67765275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).