ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate

C38H62ClN4O12PSi — CID 165175853

IUPACethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate
SMILESCCOC(=O)[C@@](COCC[Si](C)(C)C)(OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCC)OCC
InChIInChI=1S/C38H62ClN4O12PSi/c1-12-48-33(44)38(24-47-21-22-57(9,10)11,56(46,50-13-2)51-14-3)49-23-28-30-31(54-37(7,8)53-30)29(52-28)26-19-20-27-32(40-34(39)41-43(26)27)42(25-17-15-16-18-25)35(45)55-36(4,5)6/h19-20,25,28-31H,12-18,21-24H2,1-11H3/t28-,29-,30-,31+,38+/m1/s1
InChIKeyPPFOMNNNRJGZIF-DWZYEBDSSA-N
MW861.44 g/mol
LogP7.92
Rot. Bonds18

About ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate

ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate (PubChem CID 165175853) has the molecular formula C38H62ClN4O12PSi and a molecular weight of 861.44 g/mol. Its IUPAC name is ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate
PubChem CID165175853
Molecular FormulaC38H62ClN4O12PSi
Molecular Weight861.44 g/mol
Exact Mass860.36
IUPAC Nameethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate
SMILESCCOC(=O)[C@@](COCC[Si](C)(C)C)(OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCC)OCC
InChIInChI=1S/C38H62ClN4O12PSi/c1-12-48-33(44)38(24-47-21-22-57(9,10)11,56(46,50-13-2)51-14-3)49-23-28-30-31(54-37(7,8)53-30)29(52-28)26-19-20-27-32(40-34(39)41-43(26)27)42(25-17-15-16-18-25)35(45)55-36(4,5)6/h19-20,25,28-31H,12-18,21-24H2,1-11H3/t28-,29-,30-,31+,38+/m1/s1
InChIKeyPPFOMNNNRJGZIF-DWZYEBDSSA-N
XLogP7.92
TPSA167.71 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500861.44
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate?
The IUPAC name of ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate (CID 165175853) is ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate is CCOC(=O)[C@@](COCC[Si](C)(C)C)(OC[C@H]1O[C@H](c2ccc3c(N(C(=O)OC(C)(C)C)C4CCCC4)nc(Cl)nn23)[C@@H]2OC(C)(C)O[C@@H]21)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate?
The InChIKey is PPFOMNNNRJGZIF-DWZYEBDSSA-N. The full InChI is InChI=1S/C38H62ClN4O12PSi/c1-12-48-33(44)38(24-47-21-22-57(9,10)11,56(46,50-13-2)51-14-3)49-23-28-30-31(54-37(7,8)53-30)29(52-28)26-19-20-27-32(40-34(39)41-43(26)27)42(25-17-15-16-18-25)35(45)55-36(4,5)6/h19-20,25,28-31H,12-18,21-24H2,1-11H3/t28-,29-,30-,31+,38+/m1/s1.
What are the key properties of ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate?
ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate has a molecular weight of 861.44 g/mol, XLogP of 7.92, 18 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(3aS,4R,6R,6aR)-4-[2-chloro-4-[cyclopentyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphoryl-3-(2-trimethylsilylethoxy)propanoate is sourced from PubChem (CID 165175853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).