About tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate
tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 90841131) has the molecular formula C27H52N6O6
and a molecular weight of 556.75 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate |
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| PubChem CID | 90841131 |
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| Molecular Formula | C27H52N6O6 |
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| Molecular Weight | 556.75 g/mol |
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| Exact Mass | 556.39 |
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| IUPAC Name | tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate |
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| SMILES | C=C(CCN)N(CCCCNC(=O)CCNC(=O)OC(C)(C)C)CCCNC(=O)CCNC(=O)OC(C)(C)C |
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| InChI | InChI=1S/C27H52N6O6/c1-21(11-14-28)33(20-10-16-30-23(35)13-18-32-25(37)39-27(5,6)7)19-9-8-15-29-22(34)12-17-31-24(36)38-26(2,3)4/h1,8-20,28H2,2-7H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37) |
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| InChIKey | ZTCLDWWWNBVDHA-UHFFFAOYSA-N |
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| XLogP | 2.38 |
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| TPSA | 164.12 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 18 |
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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 | 556.75 |
| LogP ≤ 5 | 2.38 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate with MolForge
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Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate (CID 90841131) is tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate is C=C(CCN)N(CCCCNC(=O)CCNC(=O)OC(C)(C)C)CCCNC(=O)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is ZTCLDWWWNBVDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N6O6/c1-21(11-14-28)33(20-10-16-30-23(35)13-18-32-25(37)39-27(5,6)7)19-9-8-15-29-22(34)12-17-31-24(36)38-26(2,3)4/h1,8-20,28H2,2-7H3,(H,29,34)(H,30,35)(H,31,36)(H,32,37).
What are the key properties of tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 556.75 g/mol, XLogP of 2.38, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[4-aminobut-1-en-2-yl-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butyl]amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 90841131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).