About methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate
methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (PubChem CID 155053407) has the molecular formula C26H36BrN3O3
and a molecular weight of 518.50 g/mol. Its IUPAC name is methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.
Molecular Properties
| Compound Name | methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate |
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| PubChem CID | 155053407 |
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| Molecular Formula | C26H36BrN3O3 |
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| Molecular Weight | 518.50 g/mol |
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| Exact Mass | 517.19 |
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| IUPAC Name | methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate |
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| SMILES | C=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CCCN1C(=O)C1(NC(=O)OC)CCCC1 |
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| InChI | InChI=1S/C26H36BrN3O3/c1-5-18(2)22(20-10-12-21(27)13-11-20)17-28-19(3)23-9-8-16-30(23)24(31)26(14-6-7-15-26)29-25(32)33-4/h10-13,17-18,23,28H,3,5-9,14-16H2,1-2,4H3,(H,29,32)/b22-17+ |
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| InChIKey | JUDSVRABQVAOJW-OQKWZONESA-N |
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| XLogP | 5.60 |
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| TPSA | 70.67 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.50 |
| LogP ≤ 5 | 5.60 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate (CID 155053407) is methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is C=C(N/C=C(/c1ccc(Br)cc1)C(C)CC)C1CCCN1C(=O)C1(NC(=O)OC)CCCC1.
What is the InChIKey of methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?
The InChIKey is JUDSVRABQVAOJW-OQKWZONESA-N. The full InChI is InChI=1S/C26H36BrN3O3/c1-5-18(2)22(20-10-12-21(27)13-11-20)17-28-19(3)23-9-8-16-30(23)24(31)26(14-6-7-15-26)29-25(32)33-4/h10-13,17-18,23,28H,3,5-9,14-16H2,1-2,4H3,(H,29,32)/b22-17+.
What are the key properties of methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate?
methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate has a molecular weight of 518.50 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[1-[[(E)-2-(4-bromophenyl)-3-methylpent-1-enyl]amino]ethenyl]pyrrolidine-1-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 155053407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).