lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide

C152H252Cl2F3LiN20O26 — CID 159627543

IUPAClithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide
SMILESC.C.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cccc(N)c1)C(C)(C)C)C(=O)O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cccc(N)c1)C(C)(C)C.CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.ClCCl.O=CC(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C34H56N4O6.C32H52N4O6.3C27H44N4O4.C2HF3O.CH2Cl2.2CH4.Li.H2O/c1-15-43-30(41)22(4)19-25(21(2)3)37(13)29(40)26(32(5,6)7)36-28(39)27(38(14)31(42)44-33(8,9)10)34(11,12)23-17-16-18-24(35)20-23;1-19(2)23(17-20(3)28(39)40)35(12)27(38)24(30(4,5)6)34-26(37)25(36(13)29(41)42-31(7,8)9)32(10,11)21-15-14-16-22(33)18-21;3*1-16(2)20(14-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-12-11-13-19(28)15-18;3-2(4,5)1-6;2-1-3;;;;/h16-21,25-27H,15,35H2,1-14H3,(H,36,39);14-19,23-25H,33H2,1-13H3,(H,34,37)(H,39,40);3*11-16,20-22,29H,28H2,1-10H3,(H,30,32)(H,34,35);1H;1H2;2*1H4;;1H2/q;;;;;;;;;+1;/p-1/b22-19+;20-17+;3*17-14+;;;;;;/t25-,26-,27?;23-,24-,25?;20-,21?,22-;20-,21+,22-;20-,21-,22-;;;;;;/m11111....../s1
InChIKeyMORRRMRTVQDALZ-FNWNFSOVSA-M
MW2910.64 g/mol
LogP19.94
Rot. Bonds51

About lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide

lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide (PubChem CID 159627543) has the molecular formula C152H252Cl2F3LiN20O26 and a molecular weight of 2910.64 g/mol. Its IUPAC name is lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide.

Molecular Properties

Compound Namelithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide
PubChem CID159627543
Molecular FormulaC152H252Cl2F3LiN20O26
Molecular Weight2910.64 g/mol
Exact Mass2907.85
IUPAC Namelithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide
SMILESC.C.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cccc(N)c1)C(C)(C)C)C(=O)O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cccc(N)c1)C(C)(C)C.CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.ClCCl.O=CC(F)(F)F.[Li+].[OH-]
InChIInChI=1S/C34H56N4O6.C32H52N4O6.3C27H44N4O4.C2HF3O.CH2Cl2.2CH4.Li.H2O/c1-15-43-30(41)22(4)19-25(21(2)3)37(13)29(40)26(32(5,6)7)36-28(39)27(38(14)31(42)44-33(8,9)10)34(11,12)23-17-16-18-24(35)20-23;1-19(2)23(17-20(3)28(39)40)35(12)27(38)24(30(4,5)6)34-26(37)25(36(13)29(41)42-31(7,8)9)32(10,11)21-15-14-16-22(33)18-21;3*1-16(2)20(14-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-12-11-13-19(28)15-18;3-2(4,5)1-6;2-1-3;;;;/h16-21,25-27H,15,35H2,1-14H3,(H,36,39);14-19,23-25H,33H2,1-13H3,(H,34,37)(H,39,40);3*11-16,20-22,29H,28H2,1-10H3,(H,30,32)(H,34,35);1H;1H2;2*1H4;;1H2/q;;;;;;;;;+1;/p-1/b22-19+;20-17+;3*17-14+;;;;;;/t25-,26-,27?;23-,24-,25?;20-,21?,22-;20-,21+,22-;20-,21-,22-;;;;;;/m11111....../s1
InChIKeyMORRRMRTVQDALZ-FNWNFSOVSA-M
XLogP19.94
TPSA694.89 Ų
H-Bond Donors17
H-Bond Acceptors30
Rotatable Bonds51
Heavy Atoms204
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002910.64
LogP ≤ 519.94
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1030

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?
The IUPAC name of lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide (CID 159627543) is lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide.
What is the SMILES notation for lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?
The canonical SMILES for lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide is C.C.C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cccc(N)c1)C(C)(C)C)C(=O)O.CCOC(=O)/C(C)=C/[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1cccc(N)c1)C(C)(C)C.CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.CN[C@@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(N)c1.ClCCl.O=CC(F)(F)F.[Li+].[OH-].
What is the InChIKey of lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?
The InChIKey is MORRRMRTVQDALZ-FNWNFSOVSA-M. The full InChI is InChI=1S/C34H56N4O6.C32H52N4O6.3C27H44N4O4.C2HF3O.CH2Cl2.2CH4.Li.H2O/c1-15-43-30(41)22(4)19-25(21(2)3)37(13)29(40)26(32(5,6)7)36-28(39)27(38(14)31(42)44-33(8,9)10)34(11,12)23-17-16-18-24(35)20-23;1-19(2)23(17-20(3)28(39)40)35(12)27(38)24(30(4,5)6)34-26(37)25(36(13)29(41)42-31(7,8)9)32(10,11)21-15-14-16-22(33)18-21;3*1-16(2)20(14-17(3)25(34)35)31(10)24(33)22(26(4,5)6)30-23(32)21(29-9)27(7,8)18-12-11-13-19(28)15-18;3-2(4,5)1-6;2-1-3;;;;/h16-21,25-27H,15,35H2,1-14H3,(H,36,39);14-19,23-25H,33H2,1-13H3,(H,34,37)(H,39,40);3*11-16,20-22,29H,28H2,1-10H3,(H,30,32)(H,34,35);1H;1H2;2*1H4;;1H2/q;;;;;;;;;+1;/p-1/b22-19+;20-17+;3*17-14+;;;;;;/t25-,26-,27?;23-,24-,25?;20-,21?,22-;20-,21+,22-;20-,21-,22-;;;;;;/m11111....../s1.
What are the key properties of lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide?
lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide has a molecular weight of 2910.64 g/mol, XLogP of 19.94, 51 rotatable bonds, 17 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(E,4S)-4-[[(2S)-2-[[(2R)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[(2S)-3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;(E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;dichloromethane;ethyl (E,4S)-4-[[(2S)-2-[[3-(3-aminophenyl)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate;methane;2,2,2-trifluoroacetaldehyde;hydroxide is sourced from PubChem (CID 159627543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).