About 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 18749449) has the molecular formula C26H39N5O6
and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.
Molecular Properties
| Compound Name | 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid |
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| PubChem CID | 18749449 |
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| Molecular Formula | C26H39N5O6 |
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| Molecular Weight | 517.63 g/mol |
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| Exact Mass | 517.29 |
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| IUPAC Name | 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid |
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| SMILES | CC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C |
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| InChI | InChI=1S/C26H39N5O6/c1-13(2)10-19(30-25(35)21(27)15(5)32)23(33)29-20(24(34)31-22(14(3)4)26(36)37)11-16-12-28-18-9-7-6-8-17(16)18/h6-9,12-15,19-22,28,32H,10-11,27H2,1-5H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37) |
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| InChIKey | YGLSZMAQBGCNBE-UHFFFAOYSA-N |
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| XLogP | 0.66 |
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| TPSA | 186.64 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.63 |
| LogP ≤ 5 | 0.66 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid (CID 18749449) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is CC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is YGLSZMAQBGCNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O6/c1-13(2)10-19(30-25(35)21(27)15(5)32)23(33)29-20(24(34)31-22(14(3)4)26(36)37)11-16-12-28-18-9-7-6-8-17(16)18/h6-9,12-15,19-22,28,32H,10-11,27H2,1-5H3,(H,29,33)(H,30,35)(H,31,34)(H,36,37).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 517.63 g/mol, XLogP of 0.66, 13 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18749449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).