About tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate
tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (PubChem CID 10506730) has the molecular formula C29H28N4O5S
and a molecular weight of 544.63 g/mol. Its IUPAC name is tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate |
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| PubChem CID | 10506730 |
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| Molecular Formula | C29H28N4O5S |
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| Molecular Weight | 544.63 g/mol |
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| Exact Mass | 544.18 |
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| IUPAC Name | tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate |
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| SMILES | [C-]#[N+]c1cccc(C2=NC(NS(=O)(=O)c3ccc(C)cc3)C(=O)N(CC(=O)OC(C)(C)C)c3ccccc32)c1 |
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| InChI | InChI=1S/C29H28N4O5S/c1-19-13-15-22(16-14-19)39(36,37)32-27-28(35)33(18-25(34)38-29(2,3)4)24-12-7-6-11-23(24)26(31-27)20-9-8-10-21(17-20)30-5/h6-17,27,32H,18H2,1-4H3 |
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| InChIKey | WARZRBOIDWRFSS-UHFFFAOYSA-N |
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| XLogP | 4.38 |
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| TPSA | 109.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.63 |
| LogP ≤ 5 | 4.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate (CID 10506730) is tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is [C-]#[N+]c1cccc(C2=NC(NS(=O)(=O)c3ccc(C)cc3)C(=O)N(CC(=O)OC(C)(C)C)c3ccccc32)c1.
What is the InChIKey of tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
The InChIKey is WARZRBOIDWRFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-19-13-15-22(16-14-19)39(36,37)32-27-28(35)33(18-25(34)38-29(2,3)4)24-12-7-6-11-23(24)26(31-27)20-9-8-10-21(17-20)30-5/h6-17,27,32H,18H2,1-4H3.
What are the key properties of tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate?
tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate has a molecular weight of 544.63 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(3-isocyanophenyl)-3-[(4-methylphenyl)sulfonylamino]-2-oxo-3H-1,4-benzodiazepin-1-yl]acetate is sourced from PubChem (CID 10506730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).