About (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide
(2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide (PubChem CID 91027721) has the molecular formula C25H33N5O4
and a molecular weight of 467.57 g/mol. Its IUPAC name is (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide.
Molecular Properties
| Compound Name | (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide |
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| PubChem CID | 91027721 |
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| Molecular Formula | C25H33N5O4 |
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| Molecular Weight | 467.57 g/mol |
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| Exact Mass | 467.25 |
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| IUPAC Name | (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide |
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| SMILES | CC(C)C[C@@H](Nc1cnc(C=CC(=O)NOC2CCCCO2)cn1)C(=O)NCc1ccccc1 |
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| InChI | InChI=1S/C25H33N5O4/c1-18(2)14-21(25(32)28-15-19-8-4-3-5-9-19)29-22-17-26-20(16-27-22)11-12-23(31)30-34-24-10-6-7-13-33-24/h3-5,8-9,11-12,16-18,21,24H,6-7,10,13-15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t21-,24?/m1/s1 |
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| InChIKey | YUXLIINQVUYCMW-CILPGNKCSA-N |
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| XLogP | 3.21 |
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| TPSA | 114.47 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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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 | 467.57 |
| LogP ≤ 5 | 3.21 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide?
The IUPAC name of (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide (CID 91027721) is (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide.
What is the SMILES notation for (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide?
The canonical SMILES for (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide is CC(C)C[C@@H](Nc1cnc(C=CC(=O)NOC2CCCCO2)cn1)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide?
The InChIKey is YUXLIINQVUYCMW-CILPGNKCSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-18(2)14-21(25(32)28-15-19-8-4-3-5-9-19)29-22-17-26-20(16-27-22)11-12-23(31)30-34-24-10-6-7-13-33-24/h3-5,8-9,11-12,16-18,21,24H,6-7,10,13-15H2,1-2H3,(H,27,29)(H,28,32)(H,30,31)/t21-,24?/m1/s1.
What are the key properties of (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide?
(2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide has a molecular weight of 467.57 g/mol, XLogP of 3.21, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-4-methyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]pentanamide is sourced from PubChem (CID 91027721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).