lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride

C128H151BBr5Cl2K2LiN10O30 — CID 158226138

IUPAClithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride
SMILESCC(=O)CBr.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1cc(Br)c2occc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)CN1CCC[C@H]1C(=O)Cc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)CN1CCC[C@H]1C(=O)Cc1cc(Br)c2occc2c1.Cl.Cl.NCc1cccc(-c2cc(CC(=O)[C@@H]3CCCN3CC(=O)O)cc3ccoc23)c1.NCc1cccc(B(O)O)c1.Nc1cc(Br)c2occc2c1.O=C(Cc1cc(Br)c2occc2c1)[C@@H]1CCCN1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C25H28N2O4.C23H24N2O4.C19H22BrNO4.C18H20BrNO4.C14H14BrNO2.C10H17NO4.C8H6BrNO.C7H10BNO2.C3H5BrO.CH2O3.2ClH.2K.Li.H2O.H/c1-2-30-24(29)16-27-9-4-7-22(27)23(28)14-18-12-20-8-10-31-25(20)21(13-18)19-6-3-5-17(11-19)15-26;24-13-15-3-1-4-17(9-15)19-11-16(10-18-6-8-29-23(18)19)12-21(26)20-5-2-7-25(20)14-22(27)28;1-19(2,3)25-18(23)21-7-4-5-15(21)16(22)11-12-9-13-6-8-24-17(13)14(20)10-12;1-2-23-17(22)11-20-6-3-4-15(20)16(21)10-12-8-13-5-7-24-18(13)14(19)9-12;15-11-7-9(6-10-3-5-18-14(10)11)8-13(17)12-2-1-4-16-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;9-7-4-6(10)3-5-1-2-11-8(5)7;9-5-6-2-1-3-7(4-6)8(10)11;1-3(5)2-4;2-1-4-3;;;;;;;/h3,5-6,8,10-13,22H,2,4,7,9,14-16,26H2,1H3;1,3-4,6,8-11,20H,2,5,7,12-14,24H2,(H,27,28);6,8-10,15H,4-5,7,11H2,1-3H3;5,7-9,15H,2-4,6,10-11H2,1H3;3,5-7,12,16H,1-2,4,8H2;7H,4-6H2,1-3H3,(H,12,13);1-4H,10H2;1-4,10-11H,5,9H2;2H2,1H3;1,3H;2*1H;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2/t22-;20-;2*15-;12-;7-;;;;;;;;;;;/m000000.........../s1
InChIKeyLJEXIYHFHFYGTL-OMBSAPGUSA-L
MW2876.03 g/mol
LogP12.29
Rot. Bonds32

About lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride

lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride (PubChem CID 158226138) has the molecular formula C128H151BBr5Cl2K2LiN10O30 and a molecular weight of 2876.03 g/mol. Its IUPAC name is lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride.

Molecular Properties

Compound Namelithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride
PubChem CID158226138
Molecular FormulaC128H151BBr5Cl2K2LiN10O30
Molecular Weight2876.03 g/mol
Exact Mass2868.54
IUPAC Namelithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride
SMILESCC(=O)CBr.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1cc(Br)c2occc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)CN1CCC[C@H]1C(=O)Cc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)CN1CCC[C@H]1C(=O)Cc1cc(Br)c2occc2c1.Cl.Cl.NCc1cccc(-c2cc(CC(=O)[C@@H]3CCCN3CC(=O)O)cc3ccoc23)c1.NCc1cccc(B(O)O)c1.Nc1cc(Br)c2occc2c1.O=C(Cc1cc(Br)c2occc2c1)[C@@H]1CCCN1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-]
InChIInChI=1S/C25H28N2O4.C23H24N2O4.C19H22BrNO4.C18H20BrNO4.C14H14BrNO2.C10H17NO4.C8H6BrNO.C7H10BNO2.C3H5BrO.CH2O3.2ClH.2K.Li.H2O.H/c1-2-30-24(29)16-27-9-4-7-22(27)23(28)14-18-12-20-8-10-31-25(20)21(13-18)19-6-3-5-17(11-19)15-26;24-13-15-3-1-4-17(9-15)19-11-16(10-18-6-8-29-23(18)19)12-21(26)20-5-2-7-25(20)14-22(27)28;1-19(2,3)25-18(23)21-7-4-5-15(21)16(22)11-12-9-13-6-8-24-17(13)14(20)10-12;1-2-23-17(22)11-20-6-3-4-15(20)16(21)10-12-8-13-5-7-24-18(13)14(19)9-12;15-11-7-9(6-10-3-5-18-14(10)11)8-13(17)12-2-1-4-16-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;9-7-4-6(10)3-5-1-2-11-8(5)7;9-5-6-2-1-3-7(4-6)8(10)11;1-3(5)2-4;2-1-4-3;;;;;;;/h3,5-6,8,10-13,22H,2,4,7,9,14-16,26H2,1H3;1,3-4,6,8-11,20H,2,5,7,12-14,24H2,(H,27,28);6,8-10,15H,4-5,7,11H2,1-3H3;5,7-9,15H,2-4,6,10-11H2,1H3;3,5-7,12,16H,1-2,4,8H2;7H,4-6H2,1-3H3,(H,12,13);1-4H,10H2;1-4,10-11H,5,9H2;2H2,1H3;1,3H;2*1H;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2/t22-;20-;2*15-;12-;7-;;;;;;;;;;;/m000000.........../s1
InChIKeyLJEXIYHFHFYGTL-OMBSAPGUSA-L
XLogP12.29
TPSA613.19 Ų
H-Bond Donors9
H-Bond Acceptors36
Rotatable Bonds32
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002876.03
LogP ≤ 512.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride with MolForge

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Related Compounds

2-[(2R)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid
CID 153201994
(2S)-1-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;[azido(phenoxy)phosphoryl]oxybenzene;tert-butyl N-[[3-(5-carbonazidoyl-1-benzofuran-7-yl)phenyl]methyl]carbamate;tert-butyl N-[[3-[5-[2-[(2S)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-1-benzofuran-7-yl]phenyl]methyl]carbamate;(2S)-N-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxamide;N,N-diethylethanamine;7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzofuran-5-carboxylic acid
CID 161045044
ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4-methylphenyl]acetate
CID 139560842
CID 167642283
CID 167642283
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]amino]phenyl]acetic acid;7-bromo-1-benzofuran-5-carboxylic acid;ethyl 3-aminobenzoate;ethyl 2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-carbonyl]-methylamino]phenyl]acetate;ethyl 2-[2-[(7-bromo-1-benzofuran-5-carbonyl)-methylamino]phenyl]acetate;phenylboronic acid
CID 157333154
2-[2-[[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]methoxy]-4,5-dimethylphenyl]acetic acid
CID 139560861
4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 123642469
tert-butyl (2S)-2-[2-(1-amino-6-bromonaphthalen-2-yl)acetyl]pyrrolidine-1-carboxylate
CID 58427205
4-[5-(4-aminophenyl)-1-deuteriopyrrol-2-yl]aniline;tert-butyl (2S)-2-[2-[4-[1-deuterio-5-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]phenyl]pyrrol-2-yl]phenyl]acetyl]pyrrolidine-1-carboxylate
CID 159234145
2-phenyl-1-[1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]ethanone
CID 160707821
4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxoethyl]benzoic acid
CID 58384782
methyl 2-amino-3-phenylpropanoate;(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 175474800

Frequently Asked Questions

What is the IUPAC name of lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride?
The IUPAC name of lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride (CID 158226138) is lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride.
What is the SMILES notation for lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride?
The canonical SMILES for lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride is CC(=O)CBr.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Cc1cc(Br)c2occc2c1.CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.CCOC(=O)CN1CCC[C@H]1C(=O)Cc1cc(-c2cccc(CN)c2)c2occc2c1.CCOC(=O)CN1CCC[C@H]1C(=O)Cc1cc(Br)c2occc2c1.Cl.Cl.NCc1cccc(-c2cc(CC(=O)[C@@H]3CCCN3CC(=O)O)cc3ccoc23)c1.NCc1cccc(B(O)O)c1.Nc1cc(Br)c2occc2c1.O=C(Cc1cc(Br)c2occc2c1)[C@@H]1CCCN1.O=CO[O-].[H-].[K+].[K+].[Li+].[OH-].
What is the InChIKey of lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride?
The InChIKey is LJEXIYHFHFYGTL-OMBSAPGUSA-L. The full InChI is InChI=1S/C25H28N2O4.C23H24N2O4.C19H22BrNO4.C18H20BrNO4.C14H14BrNO2.C10H17NO4.C8H6BrNO.C7H10BNO2.C3H5BrO.CH2O3.2ClH.2K.Li.H2O.H/c1-2-30-24(29)16-27-9-4-7-22(27)23(28)14-18-12-20-8-10-31-25(20)21(13-18)19-6-3-5-17(11-19)15-26;24-13-15-3-1-4-17(9-15)19-11-16(10-18-6-8-29-23(18)19)12-21(26)20-5-2-7-25(20)14-22(27)28;1-19(2,3)25-18(23)21-7-4-5-15(21)16(22)11-12-9-13-6-8-24-17(13)14(20)10-12;1-2-23-17(22)11-20-6-3-4-15(20)16(21)10-12-8-13-5-7-24-18(13)14(19)9-12;15-11-7-9(6-10-3-5-18-14(10)11)8-13(17)12-2-1-4-16-12;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13;9-7-4-6(10)3-5-1-2-11-8(5)7;9-5-6-2-1-3-7(4-6)8(10)11;1-3(5)2-4;2-1-4-3;;;;;;;/h3,5-6,8,10-13,22H,2,4,7,9,14-16,26H2,1H3;1,3-4,6,8-11,20H,2,5,7,12-14,24H2,(H,27,28);6,8-10,15H,4-5,7,11H2,1-3H3;5,7-9,15H,2-4,6,10-11H2,1H3;3,5-7,12,16H,1-2,4,8H2;7H,4-6H2,1-3H3,(H,12,13);1-4H,10H2;1-4,10-11H,5,9H2;2H2,1H3;1,3H;2*1H;;;;1H2;/q;;;;;;;;;;;;3*+1;;-1/p-2/t22-;20-;2*15-;12-;7-;;;;;;;;;;;/m000000.........../s1.
What are the key properties of lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride?
lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride has a molecular weight of 2876.03 g/mol, XLogP of 12.29, 32 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;dipotassium;2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetic acid;[3-(aminomethyl)phenyl]boronic acid;7-bromo-1-benzofuran-5-amine;2-(7-bromo-1-benzofuran-5-yl)-1-[(2S)-pyrrolidin-2-yl]ethanone;1-bromopropan-2-one;tert-butyl (2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidine-1-carboxylate;ethyl 2-[(2S)-2-[2-[7-[3-(aminomethyl)phenyl]-1-benzofuran-5-yl]acetyl]pyrrolidin-1-yl]acetate;ethyl 2-[(2S)-2-[2-(7-bromo-1-benzofuran-5-yl)acetyl]pyrrolidin-1-yl]acetate;hydride;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;oxido formate;hydroxide;dihydrochloride is sourced from PubChem (CID 158226138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).