About [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate
[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate (PubChem CID 45270508) has the molecular formula C30H48N2O7
and a molecular weight of 548.72 g/mol. Its IUPAC name is [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate.
Molecular Properties
| Compound Name | [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate |
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| PubChem CID | 45270508 |
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| Molecular Formula | C30H48N2O7 |
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| Molecular Weight | 548.72 g/mol |
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| Exact Mass | 548.35 |
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| IUPAC Name | [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate |
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| SMILES | CC(C)C[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C |
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| InChI | InChI=1S/C30H48N2O7/c1-18(2)16-23(27(34)32-25(20(5)6)29(36)39-30(8,9)10)38-28(35)24(19(3)4)31-26(33)21(7)37-17-22-14-12-11-13-15-22/h11-15,18-21,23-25H,16-17H2,1-10H3,(H,31,33)(H,32,34)/t21-,23-,24+,25-/m1/s1 |
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| InChIKey | XHUSDYURSXPWGR-MJTJJFPGSA-N |
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| XLogP | 4.17 |
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| TPSA | 120.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 548.72 |
| LogP ≤ 5 | 4.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate?
The IUPAC name of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate (CID 45270508) is [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate.
What is the SMILES notation for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate?
The canonical SMILES for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate is CC(C)C[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](C)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate?
The InChIKey is XHUSDYURSXPWGR-MJTJJFPGSA-N. The full InChI is InChI=1S/C30H48N2O7/c1-18(2)16-23(27(34)32-25(20(5)6)29(36)39-30(8,9)10)38-28(35)24(19(3)4)31-26(33)21(7)37-17-22-14-12-11-13-15-22/h11-15,18-21,23-25H,16-17H2,1-10H3,(H,31,33)(H,32,34)/t21-,23-,24+,25-/m1/s1.
What are the key properties of [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate?
[(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate has a molecular weight of 548.72 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-methyl-1-[[(2R)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl] (2S)-3-methyl-2-[[(2R)-2-phenylmethoxypropanoyl]amino]butanoate is sourced from PubChem (CID 45270508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).