ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate

C40H64ClN8O12PSi — CID 165175862

IUPACethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate
SMILESCCOC(=O)C(Cc1nnn(COCC[Si](C)(C)C)n1)(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/C40H64ClN8O12PSi/c1-12-54-35(50)40(62(52,56-13-2)57-14-3,23-30-43-46-47(44-30)25-53-21-22-63(9,10)11)55-24-29-32-33(60-39(7,8)59-32)31(58-29)27-19-20-28-34(42-36(41)45-49(27)28)48(26-17-15-16-18-26)37(51)61-38(4,5)6/h19-20,26,29,31-33H,12-18,21-25H2,1-11H3/t29-,31-,32-,33+,40?/m1/s1
InChIKeyJZWZEIORKFKUJO-VGXOHJMYSA-N
MW943.51 g/mol
LogP7.11
Rot. Bonds20

About ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate

ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate (PubChem CID 165175862) has the molecular formula C40H64ClN8O12PSi and a molecular weight of 943.51 g/mol. Its IUPAC name is ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate
PubChem CID165175862
Molecular FormulaC40H64ClN8O12PSi
Molecular Weight943.51 g/mol
Exact Mass942.38
IUPAC Nameethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate
SMILESCCOC(=O)C(Cc1nnn(COCC[Si](C)(C)C)n1)(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/C40H64ClN8O12PSi/c1-12-54-35(50)40(62(52,56-13-2)57-14-3,23-30-43-46-47(44-30)25-53-21-22-63(9,10)11)55-24-29-32-33(60-39(7,8)59-32)31(58-29)27-19-20-28-34(42-36(41)45-49(27)28)48(26-17-15-16-18-26)37(51)61-38(4,5)6/h19-20,26,29,31-33H,12-18,21-25H2,1-11H3/t29-,31-,32-,33+,40?/m1/s1
InChIKeyJZWZEIORKFKUJO-VGXOHJMYSA-N
XLogP7.11
TPSA211.31 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.51
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate?
The IUPAC name of ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate (CID 165175862) is ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate.
What is the SMILES notation for ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate?
The canonical SMILES for ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate is CCOC(=O)C(Cc1nnn(COCC[Si](C)(C)C)n1)(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 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate?
The InChIKey is JZWZEIORKFKUJO-VGXOHJMYSA-N. The full InChI is InChI=1S/C40H64ClN8O12PSi/c1-12-54-35(50)40(62(52,56-13-2)57-14-3,23-30-43-46-47(44-30)25-53-21-22-63(9,10)11)55-24-29-32-33(60-39(7,8)59-32)31(58-29)27-19-20-28-34(42-36(41)45-49(27)28)48(26-17-15-16-18-26)37(51)61-38(4,5)6/h19-20,26,29,31-33H,12-18,21-25H2,1-11H3/t29-,31-,32-,33+,40?/m1/s1.
What are the key properties of ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate?
ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate has a molecular weight of 943.51 g/mol, XLogP of 7.11, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 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-(2-trimethylsilylethoxymethyl)tetrazol-5-yl]propanoate is sourced from PubChem (CID 165175862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).