About ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate (PubChem CID 143479551) has the molecular formula C15H20IN5O6
and a molecular weight of 493.26 g/mol. Its IUPAC name is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate.
Molecular Properties
| Compound Name | ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate |
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| PubChem CID | 143479551 |
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| Molecular Formula | C15H20IN5O6 |
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| Molecular Weight | 493.26 g/mol |
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| Exact Mass | 493.05 |
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| IUPAC Name | ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate |
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| SMILES | C#C[C@H](NC(=O)[C@H](C)NI)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCC |
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| InChI | InChI=1S/C15H20IN5O6/c1-4-10(18-14(25)9(3)19-16)15(26)20-21(8-11(17)22)12(23)6-7-13(24)27-5-2/h1,6-7,9-10,19H,5,8H2,2-3H3,(H2,17,22)(H,18,25)(H,20,26)/b7-6+/t9-,10-/m0/s1 |
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| InChIKey | UJBSAJZMHPHQPY-CAFLDADYSA-N |
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| XLogP | -2.10 |
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| TPSA | 159.93 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 27 |
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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 | 493.26 |
| LogP ≤ 5 | -2.10 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate (CID 143479551) is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate is C#C[C@H](NC(=O)[C@H](C)NI)C(=O)NN(CC(N)=O)C(=O)/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate?
The InChIKey is UJBSAJZMHPHQPY-CAFLDADYSA-N. The full InChI is InChI=1S/C15H20IN5O6/c1-4-10(18-14(25)9(3)19-16)15(26)20-21(8-11(17)22)12(23)6-7-13(24)27-5-2/h1,6-7,9-10,19H,5,8H2,2-3H3,(H2,17,22)(H,18,25)(H,20,26)/b7-6+/t9-,10-/m0/s1.
What are the key properties of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate?
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate has a molecular weight of 493.26 g/mol, XLogP of -2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S)-2-[[(2S)-2-(iodoamino)propanoyl]amino]but-3-ynoyl]amino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 143479551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).