About tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 20606475) has the molecular formula C21H42N4O5
and a molecular weight of 430.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate |
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| PubChem CID | 20606475 |
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| Molecular Formula | C21H42N4O5 |
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| Molecular Weight | 430.59 g/mol |
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| Exact Mass | 430.32 |
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| IUPAC Name | tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate |
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| SMILES | CCC(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N(C)C |
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| InChI | InChI=1S/C21H42N4O5/c1-10-16(25(8)9)24-17(26)15(23-19(28)30-21(5,6)7)13-11-12-14-22-18(27)29-20(2,3)4/h15-16H,10-14H2,1-9H3,(H,22,27)(H,23,28)(H,24,26)/t15-,16?/m0/s1 |
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| InChIKey | OZRKXBAKEIXBEB-VYRBHSGPSA-N |
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| XLogP | 2.99 |
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| TPSA | 109.00 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 30 |
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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 | 430.59 |
| LogP ≤ 5 | 2.99 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 20606475) is tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CCC(NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)N(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is OZRKXBAKEIXBEB-VYRBHSGPSA-N. The full InChI is InChI=1S/C21H42N4O5/c1-10-16(25(8)9)24-17(26)15(23-19(28)30-21(5,6)7)13-11-12-14-22-18(27)29-20(2,3)4/h15-16H,10-14H2,1-9H3,(H,22,27)(H,23,28)(H,24,26)/t15-,16?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 430.59 g/mol, XLogP of 2.99, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[1-(dimethylamino)propylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 20606475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).