About ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate
ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate (PubChem CID 54365311) has the molecular formula C19H22N6O4
and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate.
Molecular Properties
| Compound Name | ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate |
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| PubChem CID | 54365311 |
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| Molecular Formula | C19H22N6O4 |
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| Molecular Weight | 398.42 g/mol |
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| Exact Mass | 398.17 |
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| IUPAC Name | ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate |
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| SMILES | [C-]#[N+]N/C(=N\C)Nc1cccc(C(=O)NCC(=O)N[C@H](C#C)CC(=O)OCC)c1 |
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| InChI | InChI=1S/C19H22N6O4/c1-5-14(11-17(27)29-6-2)23-16(26)12-22-18(28)13-8-7-9-15(10-13)24-19(20-3)25-21-4/h1,7-10,14H,6,11-12H2,2-3H3,(H,22,28)(H,23,26)(H2,20,24,25)/t14-/m1/s1 |
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| InChIKey | UPJCWRIZLWXICH-CQSZACIVSA-N |
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| XLogP | 0.31 |
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| TPSA | 125.28 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 398.42 |
| LogP ≤ 5 | 0.31 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate?
The IUPAC name of ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate (CID 54365311) is ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate.
What is the SMILES notation for ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate?
The canonical SMILES for ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate is [C-]#[N+]N/C(=N\C)Nc1cccc(C(=O)NCC(=O)N[C@H](C#C)CC(=O)OCC)c1.
What is the InChIKey of ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate?
The InChIKey is UPJCWRIZLWXICH-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-5-14(11-17(27)29-6-2)23-16(26)12-22-18(28)13-8-7-9-15(10-13)24-19(20-3)25-21-4/h1,7-10,14H,6,11-12H2,2-3H3,(H,22,28)(H,23,26)(H2,20,24,25)/t14-/m1/s1.
What are the key properties of ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate?
ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate has a molecular weight of 398.42 g/mol, XLogP of 0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[2-[[3-[(N-isocyano-N'-methylcarbamimidoyl)amino]benzoyl]amino]acetyl]amino]pent-4-ynoate is sourced from PubChem (CID 54365311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).