About tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 10650335) has the molecular formula C33H49N3O4
and a molecular weight of 551.77 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate |
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| PubChem CID | 10650335 |
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| Molecular Formula | C33H49N3O4 |
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| Molecular Weight | 551.77 g/mol |
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| Exact Mass | 551.37 |
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| IUPAC Name | tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate |
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| SMILES | CCCCCCCCCNC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C33H49N3O4/c1-6-7-8-9-10-11-18-23-34-30(38)33(5,25-27-21-16-13-17-22-27)36-29(37)28(24-26-19-14-12-15-20-26)35-31(39)40-32(2,3)4/h12-17,19-22,28H,6-11,18,23-25H2,1-5H3,(H,34,38)(H,35,39)(H,36,37)/t28-,33?/m0/s1 |
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| InChIKey | QGSSOBWAUWLWGY-YCIOTGQKSA-N |
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| XLogP | 6.11 |
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| TPSA | 96.53 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 551.77 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 10650335) is tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCCCCCCNC(=O)C(C)(Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is QGSSOBWAUWLWGY-YCIOTGQKSA-N. The full InChI is InChI=1S/C33H49N3O4/c1-6-7-8-9-10-11-18-23-34-30(38)33(5,25-27-21-16-13-17-22-27)36-29(37)28(24-26-19-14-12-15-20-26)35-31(39)40-32(2,3)4/h12-17,19-22,28H,6-11,18,23-25H2,1-5H3,(H,34,38)(H,35,39)(H,36,37)/t28-,33?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 551.77 g/mol, XLogP of 6.11, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[2-methyl-1-(nonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 10650335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).