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 |
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| PubChem CID | 23646227 |
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| Molecular Formula | C33H29N7O2 |
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| Molecular Weight | 555.64 g/mol |
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| Exact Mass | 555.24 |
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| IUPAC Name | N-(1H-benzimidazol-2-yl)-4-[[[2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanoyl]amino]methyl]benzamide |
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| SMILES | [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccccc3)C(=O)NCc3ccc(C(=O)Nc4nc5ccccc5[nH]4)cc3)c2c1 |
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| 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) |
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| InChIKey | IYMRRCSPSAPBJQ-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 152.54 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| 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'} |
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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).