About tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate
tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 6420508) has the molecular formula C19H36N4O6
and a molecular weight of 416.52 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate |
|---|
| PubChem CID | 6420508 |
|---|
| Molecular Formula | C19H36N4O6 |
|---|
| Molecular Weight | 416.52 g/mol |
|---|
| Exact Mass | 416.26 |
|---|
| IUPAC Name | tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate |
|---|
| SMILES | CC(NC(=O)OC(C)(C)C)C(=O)NCCCNC(=O)C(C)NC(=O)OC(C)(C)C |
|---|
| InChI | InChI=1S/C19H36N4O6/c1-12(22-16(26)28-18(3,4)5)14(24)20-10-9-11-21-15(25)13(2)23-17(27)29-19(6,7)8/h12-13H,9-11H2,1-8H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27) |
|---|
| InChIKey | BTKORKCQCHTSTQ-UHFFFAOYSA-N |
|---|
| XLogP | 1.44 |
|---|
| TPSA | 134.86 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 29 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 416.52 |
| LogP ≤ 5 | 1.44 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate (CID 6420508) is tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)NCCCNC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is BTKORKCQCHTSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O6/c1-12(22-16(26)28-18(3,4)5)14(24)20-10-9-11-21-15(25)13(2)23-17(27)29-19(6,7)8/h12-13H,9-11H2,1-8H3,(H,20,24)(H,21,25)(H,22,26)(H,23,27).
What are the key properties of tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 416.52 g/mol, XLogP of 1.44, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 6420508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).