About [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate
[(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 131968824) has the molecular formula C32H44N4O6
and a molecular weight of 580.73 g/mol. Its IUPAC name is [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate.
Molecular Properties
| Compound Name | [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate |
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| PubChem CID | 131968824 |
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| Molecular Formula | C32H44N4O6 |
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| Molecular Weight | 580.73 g/mol |
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| Exact Mass | 580.33 |
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| IUPAC Name | [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate |
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| SMILES | C/N=C(C)/C(C)=N/C(C)=C/COC(=O)C1CCCN1C(=O)C(NC(=O)/C=C/c1ccc(O)c(OC)c1)C1CCCCC1 |
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| InChI | InChI=1S/C32H44N4O6/c1-21(34-23(3)22(2)33-4)17-19-42-32(40)26-12-9-18-36(26)31(39)30(25-10-7-6-8-11-25)35-29(38)16-14-24-13-15-27(37)28(20-24)41-5/h13-17,20,25-26,30,37H,6-12,18-19H2,1-5H3,(H,35,38)/b16-14+,21-17+,33-22+,34-23+ |
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| InChIKey | DJPKLGJQEORYDD-RHJPYWLRSA-N |
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| XLogP | 4.47 |
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| TPSA | 129.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 580.73 |
| LogP ≤ 5 | 4.47 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 131968824) is [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate is C/N=C(C)/C(C)=N/C(C)=C/COC(=O)C1CCCN1C(=O)C(NC(=O)/C=C/c1ccc(O)c(OC)c1)C1CCCCC1.
What is the InChIKey of [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is DJPKLGJQEORYDD-RHJPYWLRSA-N. The full InChI is InChI=1S/C32H44N4O6/c1-21(34-23(3)22(2)33-4)17-19-42-32(40)26-12-9-18-36(26)31(39)30(25-10-7-6-8-11-25)35-29(38)16-14-24-13-15-27(37)28(20-24)41-5/h13-17,20,25-26,30,37H,6-12,18-19H2,1-5H3,(H,35,38)/b16-14+,21-17+,33-22+,34-23+.
What are the key properties of [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate?
[(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 580.73 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-methyliminobutan-2-ylideneamino)but-2-enyl] 1-[2-cyclohexyl-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 131968824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).