lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide

C80H117Cl6F3LiN9O19SSi — CID 162040436

About lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide

lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide (PubChem CID 162040436) has the molecular formula C80H117Cl6F3LiN9O19SSi and a molecular weight of 1845.67 g/mol. Its IUPAC name is lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide.

Molecular Properties

• Compound Name: lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide
• PubChem CID: 162040436
• Molecular Formula: C80H117Cl6F3LiN9O19SSi
• Molecular Weight: 1845.67 g/mol
• Exact Mass: 1841.62
• IUPAC Name: lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide
• SMILES: CC(C)C(=O)OC(C)(C)C.CC(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)[C@H](NC(=O)CC1(/C=C/c2cc3cc([C@@H](C)O)ccc3cn2)CC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CCOC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.[Li+].[OH-]
• InChI: InChI=1S/C33H42Cl3N5O6.C19H23NO3.C16H26Cl3N3O4.C8H16O2.C4H9F3O3SSi.Li.H2O/c1-19(2)28(29(44)38-20(3)30(45)41-13-5-6-26(40-41)31(46)47-18-33(34,35)36)39-27(43)16-32(11-12-32)10-9-25-15-24-14-22(21(4)42)7-8-23(24)17-37-25;1-5-23-18(22)19(3,4)9-8-17-11-16-10-14(13(2)21)6-7-15(16)12-20-17;1-9(2)10(3)13(23)20-11(4)14(24)22-7-5-6-12(21-22)15(25)26-8-16(17,18)19;1-6(2)7(9)10-8(3,4)5;1-12(2,3)10-11(8,9)4(5,6)7;;/h7-10,14-15,17,19-21,26,28,40,42H,5-6,11-13,16,18H2,1-4H3,(H,38,44)(H,39,43);6-13,21H,5H2,1-4H3;9-12,21H,5-8H2,1-4H3,(H,20,23);6H,1-5H3;1-3H3;;1H2/q;;;;;+1;/p-1/b10-9+;9-8+;;;;;/t20-,21+,26-,28-;13-;10-,11-,12-;;;;/m010..../s1
• InChIKey: YXFAYTIZNIHPLV-PQKBSLFFSA-M
• XLogP: 11.11
• TPSA: 396.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1845.67
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide?

The IUPAC name of lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide (CID 162040436) is lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide.

What is the SMILES notation for lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide?

The canonical SMILES for lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide is CC(C)C(=O)OC(C)(C)C.CC(C)[C@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CC(C)[C@H](NC(=O)CC1(/C=C/c2cc3cc([C@@H](C)O)ccc3cn2)CC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.CCOC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.[Li+].[OH-].

What is the InChIKey of lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide?

The InChIKey is YXFAYTIZNIHPLV-PQKBSLFFSA-M. The full InChI is InChI=1S/C33H42Cl3N5O6.C19H23NO3.C16H26Cl3N3O4.C8H16O2.C4H9F3O3SSi.Li.H2O/c1-19(2)28(29(44)38-20(3)30(45)41-13-5-6-26(40-41)31(46)47-18-33(34,35)36)39-27(43)16-32(11-12-32)10-9-25-15-24-14-22(21(4)42)7-8-23(24)17-37-25;1-5-23-18(22)19(3,4)9-8-17-11-16-10-14(13(2)21)6-7-15(16)12-20-17;1-9(2)10(3)13(23)20-11(4)14(24)22-7-5-6-12(21-22)15(25)26-8-16(17,18)19;1-6(2)7(9)10-8(3,4)5;1-12(2,3)10-11(8,9)4(5,6)7;;/h7-10,14-15,17,19-21,26,28,40,42H,5-6,11-13,16,18H2,1-4H3,(H,38,44)(H,39,43);6-13,21H,5H2,1-4H3;9-12,21H,5-8H2,1-4H3,(H,20,23);6H,1-5H3;1-3H3;;1H2/q;;;;;+1;/p-1/b10-9+;9-8+;;;;;/t20-,21+,26-,28-;13-;10-,11-,12-;;;;/m010..../s1.

What are the key properties of lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide?

lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide has a molecular weight of 1845.67 g/mol, XLogP of 11.11, 26 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 2-methylpropanoate;ethyl (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[1-[(E)-2-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]ethenyl]cyclopropyl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;trimethylsilyl trifluoromethanesulfonate;hydroxide is sourced from PubChem (CID 162040436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).