About [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide
[3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide (PubChem CID 142038970) has the molecular formula C20H28N7O4-
and a molecular weight of 430.49 g/mol. Its IUPAC name is [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide.
Molecular Properties
| Compound Name | [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide |
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| PubChem CID | 142038970 |
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| Molecular Formula | C20H28N7O4- |
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| Molecular Weight | 430.49 g/mol |
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| Exact Mass | 430.22 |
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| IUPAC Name | [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide |
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| SMILES | [H]/N=C(\C)C(=[N-])CNc1nccn([C@@H](CC)C(=O)NCC(=O)CN2CC3CC2CO3)c1=O |
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| InChI | InChI=1S/C20H28N7O4/c1-3-17(27-5-4-23-18(20(27)30)24-8-16(22)12(2)21)19(29)25-7-14(28)9-26-10-15-6-13(26)11-31-15/h4-5,13,15,17,21H,3,6-11H2,1-2H3,(H,23,24)(H,25,29)/q-1/b21-12+/t13?,15?,17-/m0/s1 |
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| InChIKey | AHAYVLWCIMUAOH-JTSZXZENSA-N |
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| XLogP | -0.19 |
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| TPSA | 151.71 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 31 |
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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 | 430.49 |
| LogP ≤ 5 | -0.19 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide?
The IUPAC name of [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide (CID 142038970) is [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide.
What is the SMILES notation for [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide?
The canonical SMILES for [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide is [H]/N=C(\C)C(=[N-])CNc1nccn([C@@H](CC)C(=O)NCC(=O)CN2CC3CC2CO3)c1=O.
What is the InChIKey of [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide?
The InChIKey is AHAYVLWCIMUAOH-JTSZXZENSA-N. The full InChI is InChI=1S/C20H28N7O4/c1-3-17(27-5-4-23-18(20(27)30)24-8-16(22)12(2)21)19(29)25-7-14(28)9-26-10-15-6-13(26)11-31-15/h4-5,13,15,17,21H,3,6-11H2,1-2H3,(H,23,24)(H,25,29)/q-1/b21-12+/t13?,15?,17-/m0/s1.
What are the key properties of [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide?
[3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide has a molecular weight of 430.49 g/mol, XLogP of -0.19, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-imino-1-[[4-[(2S)-1-[[3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxopropyl]amino]-1-oxobutan-2-yl]-3-oxopyrazin-2-yl]amino]butan-2-ylidene]azanide is sourced from PubChem (CID 142038970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).