N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide

C33H29N7O2 — CID 23646227

About N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide

N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide (PubChem CID 23646227) has the molecular formula C33H29N7O2 and a molecular weight of 555.64 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide
• PubChem CID: 23646227
• Molecular Formula: C33H29N7O2
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide
• SMILES: [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3)c2c1
• InChI: InChI=1S/C33H29N7O2/c34-30(35)23-14-15-27-24(17-23)26(19-36-27)25(16-20-6-2-1-3-7-20)32(42)37-18-21-10-12-22(13-11-21)31(41)40-33-38-28-8-4-5-9-29(28)39-33/h1-15,17,19,25,36H,16,18H2,(H3,34,35)(H,37,42)(H2,38,39,40,41)
• InChIKey: IYMRRCSPSAPBJQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 152.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	6
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 N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide?

The IUPAC name of N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide (CID 23646227) is N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide.

What is the SMILES notation for N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide?

The canonical SMILES for N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide is [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3)c2c1.

What is the InChIKey of N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide?

The InChIKey is IYMRRCSPSAPBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2/c34-30(35)23-14-15-27-24(17-23)26(19-36-27)25(16-20-6-2-1-3-7-20)32(42)37-18-21-10-12-22(13-11-21)31(41)40-33-38-28-8-4-5-9-29(28)39-33/h1-15,17,19,25,36H,16,18H2,(H3,34,35)(H,37,42)(H2,38,39,40,41).

What are the key properties of N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide?

N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide has a molecular weight of 555.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide is sourced from PubChem (CID 23646227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).