About tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 91229427) has the molecular formula C52H76N6O10
and a molecular weight of 945.21 g/mol. Its IUPAC name is tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
Molecular Properties
| Compound Name | tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate |
|---|
| PubChem CID | 91229427 |
|---|
| Molecular Formula | C52H76N6O10 |
|---|
| Molecular Weight | 945.21 g/mol |
|---|
| Exact Mass | 944.56 |
|---|
| IUPAC Name | tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate |
|---|
| SMILES | CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cc(-c2ccco2)cc(CN(CCCCCCN)Cc2cc(-c3ccco3)cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1 |
|---|
| InChI | InChI=1S/C52H76N6O10/c1-49(2,3)65-45(59)33-57(34-46(60)66-50(4,5)6)31-41-27-37(43-19-17-23-63-43)25-39(54-41)29-56(22-16-14-13-15-21-53)30-40-26-38(44-20-18-24-64-44)28-42(55-40)32-58(35-47(61)67-51(7,8)9)36-48(62)68-52(10,11)12/h17-20,23-28H,13-16,21-22,29-36,53H2,1-12H3 |
|---|
| InChIKey | GXPHMUKJCZXWHD-UHFFFAOYSA-N |
|---|
| XLogP | 8.49 |
|---|
| TPSA | 193.00 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 16 |
|---|
| Rotatable Bonds | 24 |
|---|
| Heavy Atoms | 68 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|
| MW ≤ 500 | 945.21 |
| LogP ≤ 5 | 8.49 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate 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 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 91229427) is tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)Cc1cc(-c2ccco2)cc(CN(CCCCCCN)Cc2cc(-c3ccco3)cc(CN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n2)n1.
What is the InChIKey of tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is GXPHMUKJCZXWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H76N6O10/c1-49(2,3)65-45(59)33-57(34-46(60)66-50(4,5)6)31-41-27-37(43-19-17-23-63-43)25-39(54-41)29-56(22-16-14-13-15-21-53)30-40-26-38(44-20-18-24-64-44)28-42(55-40)32-58(35-47(61)67-51(7,8)9)36-48(62)68-52(10,11)12/h17-20,23-28H,13-16,21-22,29-36,53H2,1-12H3.
What are the key properties of tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 945.21 g/mol, XLogP of 8.49, 24 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[6-[[6-aminohexyl-[[6-[[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 91229427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).