About (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 73345753) has the molecular formula C20H38N4O4
and a molecular weight of 398.55 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.
Molecular Properties
| Compound Name | (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide |
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| PubChem CID | 73345753 |
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| Molecular Formula | C20H38N4O4 |
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| Molecular Weight | 398.55 g/mol |
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| Exact Mass | 398.29 |
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| IUPAC Name | (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide |
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| SMILES | CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN |
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| InChI | InChI=1S/C20H38N4O4/c1-13(2)10-17(22-15(5)26)20(28)24-18(11-14(3)4)19(27)23-16(12-25)8-6-7-9-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1 |
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| InChIKey | AFXXHYCYAQRFSK-BZSNNMDCSA-N |
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| XLogP | 0.88 |
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| TPSA | 130.39 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 28 |
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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 | 398.55 |
| LogP ≤ 5 | 0.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 73345753) is (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is AFXXHYCYAQRFSK-BZSNNMDCSA-N. The full InChI is InChI=1S/C20H38N4O4/c1-13(2)10-17(22-15(5)26)20(28)24-18(11-14(3)4)19(27)23-16(12-25)8-6-7-9-21/h12-14,16-18H,6-11,21H2,1-5H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 398.55 g/mol, XLogP of 0.88, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 73345753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).