About tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate
tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate (PubChem CID 18685521) has the molecular formula C35H35N3O6
and a molecular weight of 593.68 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate.
Molecular Properties
| Compound Name | tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate |
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| PubChem CID | 18685521 |
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| Molecular Formula | C35H35N3O6 |
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| Molecular Weight | 593.68 g/mol |
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| Exact Mass | 593.25 |
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| IUPAC Name | tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate |
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| SMILES | COC(=O)C(Nc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1)c1ccccc1-c1ccccc1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C35H35N3O6/c1-35(2,3)44-32(39)29-17-11-9-15-27(29)26-14-8-10-16-28(26)30(33(40)42-4)37-25-20-18-24(19-21-25)31(36)38-34(41)43-22-23-12-6-5-7-13-23/h5-21,30,37H,22H2,1-4H3,(H2,36,38,41) |
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| InChIKey | NSOBYZFAYPTYHG-UHFFFAOYSA-N |
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| XLogP | 6.68 |
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| TPSA | 129.31 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 593.68 |
| LogP ≤ 5 | 6.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate (CID 18685521) is tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate is COC(=O)C(Nc1ccc(/C(N)=N/C(=O)OCc2ccccc2)cc1)c1ccccc1-c1ccccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate?
The InChIKey is NSOBYZFAYPTYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O6/c1-35(2,3)44-32(39)29-17-11-9-15-27(29)26-14-8-10-16-28(26)30(33(40)42-4)37-25-20-18-24(19-21-25)31(36)38-34(41)43-22-23-12-6-5-7-13-23/h5-21,30,37H,22H2,1-4H3,(H2,36,38,41).
What are the key properties of tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate?
tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate has a molecular weight of 593.68 g/mol, XLogP of 6.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-methoxy-2-oxo-1-[4-[(Z)-N'-phenylmethoxycarbonylcarbamimidoyl]anilino]ethyl]phenyl]benzoate is sourced from PubChem (CID 18685521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).