About methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate
methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate (PubChem CID 86760241) has the molecular formula C32H27N5O4
and a molecular weight of 545.60 g/mol. Its IUPAC name is methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate |
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| PubChem CID | 86760241 |
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| Molecular Formula | C32H27N5O4 |
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| Molecular Weight | 545.60 g/mol |
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| Exact Mass | 545.21 |
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| IUPAC Name | methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate |
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| SMILES | COC(=O)CN1c2ccccc2C(=O)N(CC(=O)NCc2ccc(-c3nc4ccccc4[nH]3)cc2)c2ccccc21 |
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| InChI | InChI=1S/C32H27N5O4/c1-41-30(39)20-36-26-11-5-2-8-23(26)32(40)37(28-13-7-6-12-27(28)36)19-29(38)33-18-21-14-16-22(17-15-21)31-34-24-9-3-4-10-25(24)35-31/h2-17H,18-20H2,1H3,(H,33,38)(H,34,35) |
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| InChIKey | YVVQCUVEEGAJIM-UHFFFAOYSA-N |
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| XLogP | 4.82 |
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| TPSA | 107.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 545.60 |
| LogP ≤ 5 | 4.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate?
The IUPAC name of methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate (CID 86760241) is methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate.
What is the SMILES notation for methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate?
The canonical SMILES for methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate is COC(=O)CN1c2ccccc2C(=O)N(CC(=O)NCc2ccc(-c3nc4ccccc4[nH]3)cc2)c2ccccc21.
What is the InChIKey of methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate?
The InChIKey is YVVQCUVEEGAJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O4/c1-41-30(39)20-36-26-11-5-2-8-23(26)32(40)37(28-13-7-6-12-27(28)36)19-29(38)33-18-21-14-16-22(17-15-21)31-34-24-9-3-4-10-25(24)35-31/h2-17H,18-20H2,1H3,(H,33,38)(H,34,35).
What are the key properties of methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate?
methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate has a molecular weight of 545.60 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[2-[[4-(1H-benzimidazol-2-yl)phenyl]methylamino]-2-oxoethyl]-6-oxobenzo[b][1,4]benzodiazepin-11-yl]acetate is sourced from PubChem (CID 86760241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).