lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide

C146H189F12LiN32O44 — CID 159402295

IUPAClithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide
SMILESCC(C)(OCCN)OCCN.CC(C)(OCCN)OCCNC(=O)OCc1ccccc1.CC(C)(OCCNC(=O)OCc1ccccc1)OCCNC(=O)C(F)(F)F.COC(=O)[C@H](CCC(=O)NCCOC(C)(C)OCCN)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)NCCOC(C)(C)OCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.O=C(O)CCN1C(=O)C=CC1=O.[Li+].[OH-]
InChIInChI=1S/C41H48F3N9O11.C33H42F3N9O9.C26H26F3N7O8.C17H23F3N2O5.C15H24N2O4.C7H18N2O2.C7H7NO4.Li.H2O/c1-24(2)33(55)51-38-50-32-31(35(57)52-38)48-27(21-47-32)22-53(37(59)41(42,43)44)28-13-11-26(12-14-28)34(56)49-29(36(58)61-5)15-16-30(54)45-17-19-63-40(3,4)64-20-18-46-39(60)62-23-25-9-7-6-8-10-25;1-18(2)26(47)43-31-42-25-24(28(49)44-31)40-20(16-39-25)17-45(30(51)33(34,35)36)21-8-6-19(7-9-21)27(48)41-22(29(50)52-5)10-11-23(46)38-13-15-54-32(3,4)53-14-12-37;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-16(2,26-10-8-21-14(23)17(18,19)20)27-11-9-22-15(24)25-12-13-6-4-3-5-7-13;1-15(2,20-10-8-16)21-11-9-17-14(18)19-12-13-6-4-3-5-7-13;1-7(2,10-5-3-8)11-6-4-9;9-5-1-2-6(10)8(5)4-3-7(11)12;;/h6-14,21,24,29H,15-20,22-23H2,1-5H3,(H,45,54)(H,46,60)(H,49,56)(H2,47,50,51,52,55,57);6-9,16,18,22H,10-15,17,37H2,1-5H3,(H,38,46)(H,41,48)(H2,39,42,43,44,47,49);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7H,8-12H2,1-2H3,(H,21,23)(H,22,24);3-7H,8-12,16H2,1-2H3,(H,17,18);3-6,8-9H2,1-2H3;1-2H,3-4H2,(H,11,12);;1H2/q;;;;;;;+1;/p-1/t29-;22-;16-;;;;;;/m000....../s1
InChIKeyLNMNLZRDHRHWOM-RXIHVQEQSA-M
MW3331.21 g/mol
LogP5.99
Rot. Bonds78

About lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide

lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide (PubChem CID 159402295) has the molecular formula C146H189F12LiN32O44 and a molecular weight of 3331.21 g/mol. Its IUPAC name is lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide.

Molecular Properties

Compound Namelithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide
PubChem CID159402295
Molecular FormulaC146H189F12LiN32O44
Molecular Weight3331.21 g/mol
Exact Mass3329.35
IUPAC Namelithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide
SMILESCC(C)(OCCN)OCCN.CC(C)(OCCN)OCCNC(=O)OCc1ccccc1.CC(C)(OCCNC(=O)OCc1ccccc1)OCCNC(=O)C(F)(F)F.COC(=O)[C@H](CCC(=O)NCCOC(C)(C)OCCN)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)NCCOC(C)(C)OCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.O=C(O)CCN1C(=O)C=CC1=O.[Li+].[OH-]
InChIInChI=1S/C41H48F3N9O11.C33H42F3N9O9.C26H26F3N7O8.C17H23F3N2O5.C15H24N2O4.C7H18N2O2.C7H7NO4.Li.H2O/c1-24(2)33(55)51-38-50-32-31(35(57)52-38)48-27(21-47-32)22-53(37(59)41(42,43)44)28-13-11-26(12-14-28)34(56)49-29(36(58)61-5)15-16-30(54)45-17-19-63-40(3,4)64-20-18-46-39(60)62-23-25-9-7-6-8-10-25;1-18(2)26(47)43-31-42-25-24(28(49)44-31)40-20(16-39-25)17-45(30(51)33(34,35)36)21-8-6-19(7-9-21)27(48)41-22(29(50)52-5)10-11-23(46)38-13-15-54-32(3,4)53-14-12-37;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-16(2,26-10-8-21-14(23)17(18,19)20)27-11-9-22-15(24)25-12-13-6-4-3-5-7-13;1-15(2,20-10-8-16)21-11-9-17-14(18)19-12-13-6-4-3-5-7-13;1-7(2,10-5-3-8)11-6-4-9;9-5-1-2-6(10)8(5)4-3-7(11)12;;/h6-14,21,24,29H,15-20,22-23H2,1-5H3,(H,45,54)(H,46,60)(H,49,56)(H2,47,50,51,52,55,57);6-9,16,18,22H,10-15,17,37H2,1-5H3,(H,38,46)(H,41,48)(H2,39,42,43,44,47,49);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7H,8-12H2,1-2H3,(H,21,23)(H,22,24);3-7H,8-12,16H2,1-2H3,(H,17,18);3-6,8-9H2,1-2H3;1-2H,3-4H2,(H,11,12);;1H2/q;;;;;;;+1;/p-1/t29-;22-;16-;;;;;;/m000....../s1
InChIKeyLNMNLZRDHRHWOM-RXIHVQEQSA-M
XLogP5.99
TPSA1069.67 Ų
H-Bond Donors21
H-Bond Acceptors55
Rotatable Bonds78
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003331.21
LogP ≤ 55.99
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide with MolForge

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Related Compounds

Carbon folate
CID 129674600
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidoyl]oxy-5-[4-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid;4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;[5-oxo-5-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-2,3-dihydro-1H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarboximidate;[5-oxo-5-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidate
CID 135960587
methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[1-(4-oxo-4-phenylmethoxybutoxy)cyclopentyl]oxyoctanoate
CID 135967049
methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[2-(4-oxo-4-phenylmethoxybutoxy)propan-2-yloxy]octanoate
CID 135967055
methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-8-[1-(4-oxo-4-phenylmethoxybutoxy)cyclohexyl]oxyoctanoate
CID 135967062
methyl (2S)-8-[3,3-dimethyl-2-(4-oxo-4-phenylmethoxybutoxy)butan-2-yl]oxy-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate
CID 135967071
4-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidoyl]oxy-5-[4-[[2-[4,7-bis(carboxymethyl)-10-(2,2-dihydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]anilino]-5-oxopentanoic acid;2-amino-N-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]phenyl]pentanamide;[1-oxo-1-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzenecarboximidate;[1-oxo-1-[4-[[2-(4,7,10-triethyl-1,4,7,10-tetrazacyclododec-1-yl)acetyl]amino]anilino]pentan-2-yl] 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzenecarboximidate
CID 136108881
methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate
CID 136190107
methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 136190115
methyl (2R)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate
CID 136190134
(2S)-2-[[(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-oxopentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid;4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazine-1-carboxamide
CID 136354775
benzyl N-[2-[2-[2-[[(4S)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoyl]amino]ethoxy]propan-2-yloxy]ethyl]carbamate
CID 136488129

Frequently Asked Questions

What is the IUPAC name of lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide?
The IUPAC name of lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide (CID 159402295) is lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide.
What is the SMILES notation for lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide?
The canonical SMILES for lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide is CC(C)(OCCN)OCCN.CC(C)(OCCN)OCCNC(=O)OCc1ccccc1.CC(C)(OCCNC(=O)OCc1ccccc1)OCCNC(=O)C(F)(F)F.COC(=O)[C@H](CCC(=O)NCCOC(C)(C)OCCN)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)NCCOC(C)(C)OCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.COC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.O=C(O)CCN1C(=O)C=CC1=O.[Li+].[OH-].
What is the InChIKey of lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide?
The InChIKey is LNMNLZRDHRHWOM-RXIHVQEQSA-M. The full InChI is InChI=1S/C41H48F3N9O11.C33H42F3N9O9.C26H26F3N7O8.C17H23F3N2O5.C15H24N2O4.C7H18N2O2.C7H7NO4.Li.H2O/c1-24(2)33(55)51-38-50-32-31(35(57)52-38)48-27(21-47-32)22-53(37(59)41(42,43)44)28-13-11-26(12-14-28)34(56)49-29(36(58)61-5)15-16-30(54)45-17-19-63-40(3,4)64-20-18-46-39(60)62-23-25-9-7-6-8-10-25;1-18(2)26(47)43-31-42-25-24(28(49)44-31)40-20(16-39-25)17-45(30(51)33(34,35)36)21-8-6-19(7-9-21)27(48)41-22(29(50)52-5)10-11-23(46)38-13-15-54-32(3,4)53-14-12-37;1-12(2)20(39)34-25-33-19-18(22(41)35-25)31-14(10-30-19)11-36(24(43)26(27,28)29)15-6-4-13(5-7-15)21(40)32-16(23(42)44-3)8-9-17(37)38;1-16(2,26-10-8-21-14(23)17(18,19)20)27-11-9-22-15(24)25-12-13-6-4-3-5-7-13;1-15(2,20-10-8-16)21-11-9-17-14(18)19-12-13-6-4-3-5-7-13;1-7(2,10-5-3-8)11-6-4-9;9-5-1-2-6(10)8(5)4-3-7(11)12;;/h6-14,21,24,29H,15-20,22-23H2,1-5H3,(H,45,54)(H,46,60)(H,49,56)(H2,47,50,51,52,55,57);6-9,16,18,22H,10-15,17,37H2,1-5H3,(H,38,46)(H,41,48)(H2,39,42,43,44,47,49);4-7,10,12,16H,8-9,11H2,1-3H3,(H,32,40)(H,37,38)(H2,30,33,34,35,39,41);3-7H,8-12H2,1-2H3,(H,21,23)(H,22,24);3-7H,8-12,16H2,1-2H3,(H,17,18);3-6,8-9H2,1-2H3;1-2H,3-4H2,(H,11,12);;1H2/q;;;;;;;+1;/p-1/t29-;22-;16-;;;;;;/m000....../s1.
What are the key properties of lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide?
lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide has a molecular weight of 3331.21 g/mol, XLogP of 5.99, 78 rotatable bonds, 21 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-[2-(2-aminoethoxy)propan-2-yloxy]ethanamine;benzyl N-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethyl]carbamate;benzyl N-[2-[2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy]ethyl]carbamate;3-(2,5-dioxopyrrol-1-yl)propanoic acid;(4S)-5-methoxy-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoic acid;methyl (2S)-5-[2-[2-(2-aminoethoxy)propan-2-yloxy]ethylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxo-5-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]propan-2-yloxy]ethylamino]pentanoate;hydroxide is sourced from PubChem (CID 159402295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).