lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane

C143H186AlClLiN31O33S2 — CID 157446207

IUPAClithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane
SMILESC.C1OO1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)O[C@H]1CN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@@H]1CN.CC(C)(C)OC(=O)O[C@H]1CNC[C@@H]1CN.CC[Al](C#N)CC.CN(O)[N-]O.N.NC[C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1.O=C(OCc1ccccc1)N1CC2OC2C1.O=C(OCc1ccccc1)N1CC=CC1.[C-]#[N+][C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.[C-]#[N+][C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1OC(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C27H31N7O5S.C18H22N2O5.C17H12ClN5O2S.C16H19N7O.C13H14N2O3.C12H13NO3.C12H13NO2.C10H20N2O3.C10H18O5.2C2H5.CH5N2O2.CN.CH2O2.CH4.Al.Li.H3N/c1-27(2,3)39-26(35)38-22-16-33(14-17(22)13-28)21-10-12-30-24-23(21)19(20-9-11-31-25(29)32-20)15-34(24)40(36,37)18-7-5-4-6-8-18;1-18(2,3)25-17(22)24-15-11-20(10-14(15)19-4)16(21)23-12-13-8-6-5-7-9-13;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;17-5-9-7-23(8-13(9)24)12-2-4-19-15-14(12)10(6-21-15)11-1-3-20-16(18)22-11;1-14-11-7-15(8-12(11)16)13(17)18-9-10-5-3-2-4-6-10;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-10(2,3)15-9(13)14-8-6-12-5-7(8)4-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-2;1-3(5)2-4;1-2;1-2-3-1;;;;/h4-12,15,17,22H,13-14,16,28H2,1-3H3,(H2,29,31,32);5-9,14-15H,10-12H2,1-3H3;1-10H,(H2,19,21,22);1-4,6,9,13,24H,5,7-8,17H2,(H,19,21)(H2,18,20,22);2-6,11-12,16H,7-9H2;1-5,10-11H,6-8H2;1-7H,8-10H2;7-8,12H,4-6,11H2,1-3H3;1-6H3;2*1H2,2H3;4-5H,1H3;;1H2;1H4;;;1H3/q;;;;;;;;;;;-1;;;;;+1;/t17-,22-;14-,15-;;9-,13-;11-,12-;;;7-,8-;;;;;;;;;;/m00.00..0........../s1
InChIKeyHWBYPMDSMGIBSV-FMFSIZQDSA-N
MW3000.75 g/mol
LogP17.12
Rot. Bonds26

About lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane

lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane (PubChem CID 157446207) has the molecular formula C143H186AlClLiN31O33S2 and a molecular weight of 3000.75 g/mol. Its IUPAC name is lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane.

Molecular Properties

Compound Namelithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane
PubChem CID157446207
Molecular FormulaC143H186AlClLiN31O33S2
Molecular Weight3000.75 g/mol
Exact Mass2998.29
IUPAC Namelithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane
SMILESC.C1OO1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)O[C@H]1CN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@@H]1CN.CC(C)(C)OC(=O)O[C@H]1CNC[C@@H]1CN.CC[Al](C#N)CC.CN(O)[N-]O.N.NC[C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1.O=C(OCc1ccccc1)N1CC2OC2C1.O=C(OCc1ccccc1)N1CC=CC1.[C-]#[N+][C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.[C-]#[N+][C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1OC(=O)OC(C)(C)C.[Li+]
InChIInChI=1S/C27H31N7O5S.C18H22N2O5.C17H12ClN5O2S.C16H19N7O.C13H14N2O3.C12H13NO3.C12H13NO2.C10H20N2O3.C10H18O5.2C2H5.CH5N2O2.CN.CH2O2.CH4.Al.Li.H3N/c1-27(2,3)39-26(35)38-22-16-33(14-17(22)13-28)21-10-12-30-24-23(21)19(20-9-11-31-25(29)32-20)15-34(24)40(36,37)18-7-5-4-6-8-18;1-18(2,3)25-17(22)24-15-11-20(10-14(15)19-4)16(21)23-12-13-8-6-5-7-9-13;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;17-5-9-7-23(8-13(9)24)12-2-4-19-15-14(12)10(6-21-15)11-1-3-20-16(18)22-11;1-14-11-7-15(8-12(11)16)13(17)18-9-10-5-3-2-4-6-10;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-10(2,3)15-9(13)14-8-6-12-5-7(8)4-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-2;1-3(5)2-4;1-2;1-2-3-1;;;;/h4-12,15,17,22H,13-14,16,28H2,1-3H3,(H2,29,31,32);5-9,14-15H,10-12H2,1-3H3;1-10H,(H2,19,21,22);1-4,6,9,13,24H,5,7-8,17H2,(H,19,21)(H2,18,20,22);2-6,11-12,16H,7-9H2;1-5,10-11H,6-8H2;1-7H,8-10H2;7-8,12H,4-6,11H2,1-3H3;1-6H3;2*1H2,2H3;4-5H,1H3;;1H2;1H4;;;1H3/q;;;;;;;;;;;-1;;;;;+1;/t17-,22-;14-,15-;;9-,13-;11-,12-;;;7-,8-;;;;;;;;;;/m00.00..0........../s1
InChIKeyHWBYPMDSMGIBSV-FMFSIZQDSA-N
XLogP17.12
TPSA874.51 Ų
H-Bond Donors13
H-Bond Acceptors56
Rotatable Bonds26
Heavy Atoms212
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003000.75
LogP ≤ 517.12
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane?
The IUPAC name of lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane (CID 157446207) is lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane.
What is the SMILES notation for lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane?
The canonical SMILES for lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane is C.C1OO1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)O[C@H]1CN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@@H]1CN.CC(C)(C)OC(=O)O[C@H]1CNC[C@@H]1CN.CC[Al](C#N)CC.CN(O)[N-]O.N.NC[C@H]1CN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1.O=C(OCc1ccccc1)N1CC2OC2C1.O=C(OCc1ccccc1)N1CC=CC1.[C-]#[N+][C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O.[C-]#[N+][C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1OC(=O)OC(C)(C)C.[Li+].
What is the InChIKey of lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane?
The InChIKey is HWBYPMDSMGIBSV-FMFSIZQDSA-N. The full InChI is InChI=1S/C27H31N7O5S.C18H22N2O5.C17H12ClN5O2S.C16H19N7O.C13H14N2O3.C12H13NO3.C12H13NO2.C10H20N2O3.C10H18O5.2C2H5.CH5N2O2.CN.CH2O2.CH4.Al.Li.H3N/c1-27(2,3)39-26(35)38-22-16-33(14-17(22)13-28)21-10-12-30-24-23(21)19(20-9-11-31-25(29)32-20)15-34(24)40(36,37)18-7-5-4-6-8-18;1-18(2,3)25-17(22)24-15-11-20(10-14(15)19-4)16(21)23-12-13-8-6-5-7-9-13;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;17-5-9-7-23(8-13(9)24)12-2-4-19-15-14(12)10(6-21-15)11-1-3-20-16(18)22-11;1-14-11-7-15(8-12(11)16)13(17)18-9-10-5-3-2-4-6-10;14-12(13-6-10-11(7-13)16-10)15-8-9-4-2-1-3-5-9;14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11;1-10(2,3)15-9(13)14-8-6-12-5-7(8)4-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;2*1-2;1-3(5)2-4;1-2;1-2-3-1;;;;/h4-12,15,17,22H,13-14,16,28H2,1-3H3,(H2,29,31,32);5-9,14-15H,10-12H2,1-3H3;1-10H,(H2,19,21,22);1-4,6,9,13,24H,5,7-8,17H2,(H,19,21)(H2,18,20,22);2-6,11-12,16H,7-9H2;1-5,10-11H,6-8H2;1-7H,8-10H2;7-8,12H,4-6,11H2,1-3H3;1-6H3;2*1H2,2H3;4-5H,1H3;;1H2;1H4;;;1H3/q;;;;;;;;;;;-1;;;;;+1;/t17-,22-;14-,15-;;9-,13-;11-,12-;;;7-,8-;;;;;;;;;;/m00.00..0........../s1.
What are the key properties of lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane?
lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane has a molecular weight of 3000.75 g/mol, XLogP of 17.12, 26 rotatable bonds, 13 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;[(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-yl] tert-butyl carbonate;(3R,4S)-4-(aminomethyl)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-3-ol;[(3R,4S)-4-(aminomethyl)pyrrolidin-3-yl] tert-butyl carbonate;azane;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 2,5-dihydropyrrole-1-carboxylate;benzyl (3S,4S)-3-hydroxy-4-isocyanopyrrolidine-1-carboxylate;benzyl (3S,4S)-3-isocyano-4-[(2-methylpropan-2-yl)oxycarbonyloxy]pyrrolidine-1-carboxylate;benzyl 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;diethylalumanylformonitrile;dioxirane;hydroxy-[hydroxy(methyl)amino]azanide;methane is sourced from PubChem (CID 157446207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).