About (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid (PubChem CID 73353202) has the molecular formula C18H30N4O7
and a molecular weight of 414.46 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid |
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| PubChem CID | 73353202 |
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| Molecular Formula | C18H30N4O7 |
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| Molecular Weight | 414.46 g/mol |
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| Exact Mass | 414.21 |
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| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid |
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| SMILES | CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O |
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| InChI | InChI=1S/C18H30N4O7/c1-4-6-12(17(26)22-13(7-5-2)18(27)28)21-16(25)11(19)10-20-14(23)8-9-15(24)29-3/h8-9,11-13H,4-7,10,19H2,1-3H3,(H,20,23)(H,21,25)(H,22,26)(H,27,28)/b9-8+/t11-,12-,13-/m0/s1 |
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| InChIKey | XMBANNSIKUJHNF-DGWFCWONSA-N |
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| XLogP | -1.19 |
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| TPSA | 176.92 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 13 |
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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 | 414.46 |
| LogP ≤ 5 | -1.19 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid (CID 73353202) is (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@H](CCC)NC(=O)[C@@H](N)CNC(=O)/C=C/C(=O)OC)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?
The InChIKey is XMBANNSIKUJHNF-DGWFCWONSA-N. The full InChI is InChI=1S/C18H30N4O7/c1-4-6-12(17(26)22-13(7-5-2)18(27)28)21-16(25)11(19)10-20-14(23)8-9-15(24)29-3/h8-9,11-13H,4-7,10,19H2,1-3H3,(H,20,23)(H,21,25)(H,22,26)(H,27,28)/b9-8+/t11-,12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid has a molecular weight of 414.46 g/mol, XLogP of -1.19, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoyl]amino]pentanoyl]amino]pentanoic acid is sourced from PubChem (CID 73353202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).