lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide

C217H249Br4LiN28O32S2 — CID 162167759

IUPAClithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.CCOC(=O)C(Cc1ccc(Br)cc1)NC=O.CCOC(=O)C(N)Cc1ccc(Br)cc1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.NC(Cc1ccc(Br)cc1)C(=O)O.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.[Li+].[OH-]
InChIInChI=1S/C37H42N4O5.C35H40N4O5S.C27H26N4O.C25H24N4OS.C21H27N3O4.C19H23N3O4.C12H14BrNO3.C12H10BrNO2.C11H14BrNO2.C9H10BrNO2.C9H18N2O2.Li.H2O/c1-36(2,3)45-34(43)39-31-15-13-26(25-10-8-7-9-11-25)20-28(31)23-33(42)32-22-27-12-14-30(21-29(27)24-38-32)40-16-18-41(19-17-40)35(44)46-37(4,5)6;1-34(2,3)43-32(41)37-28-12-10-24(31-8-7-17-45-31)18-25(28)21-30(40)29-20-23-9-11-27(19-26(23)22-36-29)38-13-15-39(16-14-38)33(42)44-35(4,5)6;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;26-22-6-4-18(25-2-1-11-31-25)12-19(22)15-24(30)23-14-17-3-5-21(13-20(17)16-28-23)29-9-7-27-8-10-29;1-5-27-19(25)18-13-15-6-7-17(12-16(15)14-22-18)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-2-17-12(16)11(14-8-15)7-9-3-5-10(13)6-4-9;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h7-15,20-22,24H,16-19,23H2,1-6H3,(H,39,43);7-12,17-20,22H,13-16,21H2,1-6H3,(H,37,41);1-9,14-16,18,29H,10-13,17,28H2;1-6,11-14,16,27H,7-10,15,26H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);3-6,8,11H,2,7H2,1H3,(H,14,15);3-7H,2H2,1H3;3-6,10H,2,7,13H2,1H3;1-4,8H,5,11H2,(H,12,13);10H,4-7H2,1-3H3;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyZNJDEHQLIKFCEA-UHFFFAOYSA-M
MW4152.23 g/mol
LogP36.47
Rot. Bonds42

About lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide

lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide (PubChem CID 162167759) has the molecular formula C217H249Br4LiN28O32S2 and a molecular weight of 4152.23 g/mol. Its IUPAC name is lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide.

Molecular Properties

Compound Namelithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide
PubChem CID162167759
Molecular FormulaC217H249Br4LiN28O32S2
Molecular Weight4152.23 g/mol
Exact Mass4145.51
IUPAC Namelithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.CCOC(=O)C(Cc1ccc(Br)cc1)NC=O.CCOC(=O)C(N)Cc1ccc(Br)cc1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.NC(Cc1ccc(Br)cc1)C(=O)O.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.[Li+].[OH-]
InChIInChI=1S/C37H42N4O5.C35H40N4O5S.C27H26N4O.C25H24N4OS.C21H27N3O4.C19H23N3O4.C12H14BrNO3.C12H10BrNO2.C11H14BrNO2.C9H10BrNO2.C9H18N2O2.Li.H2O/c1-36(2,3)45-34(43)39-31-15-13-26(25-10-8-7-9-11-25)20-28(31)23-33(42)32-22-27-12-14-30(21-29(27)24-38-32)40-16-18-41(19-17-40)35(44)46-37(4,5)6;1-34(2,3)43-32(41)37-28-12-10-24(31-8-7-17-45-31)18-25(28)21-30(40)29-20-23-9-11-27(19-26(23)22-36-29)38-13-15-39(16-14-38)33(42)44-35(4,5)6;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;26-22-6-4-18(25-2-1-11-31-25)12-19(22)15-24(30)23-14-17-3-5-21(13-20(17)16-28-23)29-9-7-27-8-10-29;1-5-27-19(25)18-13-15-6-7-17(12-16(15)14-22-18)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-2-17-12(16)11(14-8-15)7-9-3-5-10(13)6-4-9;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h7-15,20-22,24H,16-19,23H2,1-6H3,(H,39,43);7-12,17-20,22H,13-16,21H2,1-6H3,(H,37,41);1-9,14-16,18,29H,10-13,17,28H2;1-6,11-14,16,27H,7-10,15,26H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);3-6,8,11H,2,7H2,1H3,(H,14,15);3-7H,2H2,1H3;3-6,10H,2,7,13H2,1H3;1-4,8H,5,11H2,(H,12,13);10H,4-7H2,1-3H3;;1H2/q;;;;;;;;;;;+1;/p-1
InChIKeyZNJDEHQLIKFCEA-UHFFFAOYSA-M
XLogP36.47
TPSA781.38 Ų
H-Bond Donors12
H-Bond Acceptors52
Rotatable Bonds42
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004152.23
LogP ≤ 536.47
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide?
The IUPAC name of lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide (CID 162167759) is lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide.
What is the SMILES notation for lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide?
The canonical SMILES for lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.CCOC(=O)C(Cc1ccc(Br)cc1)NC=O.CCOC(=O)C(N)Cc1ccc(Br)cc1.CCOC(=O)c1cc2ccc(Br)cc2cn1.CCOC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.NC(Cc1ccc(Br)cc1)C(=O)O.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.[Li+].[OH-].
What is the InChIKey of lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide?
The InChIKey is ZNJDEHQLIKFCEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H42N4O5.C35H40N4O5S.C27H26N4O.C25H24N4OS.C21H27N3O4.C19H23N3O4.C12H14BrNO3.C12H10BrNO2.C11H14BrNO2.C9H10BrNO2.C9H18N2O2.Li.H2O/c1-36(2,3)45-34(43)39-31-15-13-26(25-10-8-7-9-11-25)20-28(31)23-33(42)32-22-27-12-14-30(21-29(27)24-38-32)40-16-18-41(19-17-40)35(44)46-37(4,5)6;1-34(2,3)43-32(41)37-28-12-10-24(31-8-7-17-45-31)18-25(28)21-30(40)29-20-23-9-11-27(19-26(23)22-36-29)38-13-15-39(16-14-38)33(42)44-35(4,5)6;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;26-22-6-4-18(25-2-1-11-31-25)12-19(22)15-24(30)23-14-17-3-5-21(13-20(17)16-28-23)29-9-7-27-8-10-29;1-5-27-19(25)18-13-15-6-7-17(12-16(15)14-22-18)23-8-10-24(11-9-23)20(26)28-21(2,3)4;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-2-17-12(16)11(14-8-15)7-9-3-5-10(13)6-4-9;1-2-16-12(15)11-6-8-3-4-10(13)5-9(8)7-14-11;1-2-15-11(14)10(13)7-8-3-5-9(12)6-4-8;10-7-3-1-6(2-4-7)5-8(11)9(12)13;1-9(2,3)13-8(12)11-6-4-10-5-7-11;;/h7-15,20-22,24H,16-19,23H2,1-6H3,(H,39,43);7-12,17-20,22H,13-16,21H2,1-6H3,(H,37,41);1-9,14-16,18,29H,10-13,17,28H2;1-6,11-14,16,27H,7-10,15,26H2;6-7,12-14H,5,8-11H2,1-4H3;4-5,10-12H,6-9H2,1-3H3,(H,23,24);3-6,8,11H,2,7H2,1H3,(H,14,15);3-7H,2H2,1H3;3-6,10H,2,7,13H2,1H3;1-4,8H,5,11H2,(H,12,13);10H,4-7H2,1-3H3;;1H2/q;;;;;;;;;;;+1;/p-1.
What are the key properties of lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide?
lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide has a molecular weight of 4152.23 g/mol, XLogP of 36.47, 42 rotatable bonds, 12 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-amino-3-(4-bromophenyl)propanoic acid;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-thiophen-2-ylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;ethyl 2-amino-3-(4-bromophenyl)propanoate;ethyl 7-bromoisoquinoline-3-carboxylate;ethyl 3-(4-bromophenyl)-2-formamidopropanoate;ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid;hydroxide is sourced from PubChem (CID 162167759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).