lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide

C164H182F15LiN40O39 — CID 159432663

IUPAClithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide
SMILESC#CCCCC(=O)NCCCC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O.C#CCCCC(=O)NCCCC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.C#CCCCC(=O)O.CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.COC(=O)[C@H](CCCCN)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](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.[Li+].[OH-]
InChIInChI=1S/C35H37F3N8O8.C33H37F3N8O7.C28H29F3N8O6.C27H31F3N8O6.C20H17F3N6O5.C15H22N2O4.C6H8O2.Li.H2O/c1-20(2)28(47)44-33-43-27-26(30(49)45-33)41-23(17-40-27)18-46(32(51)35(36,37)38)24-14-12-22(13-15-24)29(48)42-25(31(50)53-3)11-7-8-16-39-34(52)54-19-21-9-5-4-6-10-21;1-5-6-7-11-24(45)37-16-9-8-10-23(30(49)51-4)40-28(47)20-12-14-22(15-13-20)44(31(50)33(34,35)36)18-21-17-38-26-25(39-21)29(48)43-32(41-26)42-27(46)19(2)3;1-2-3-4-8-20(40)33-13-6-5-7-19(25(43)44)36-23(41)16-9-11-18(12-10-16)39(26(45)28(29,30)31)15-17-14-34-22-21(35-17)24(42)38-27(32)37-22;1-14(2)21(39)36-26-35-20-19(23(41)37-26)33-16(12-32-20)13-38(25(43)27(28,29)30)17-9-7-15(8-10-17)22(40)34-18(24(42)44-3)6-4-5-11-31;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;1-2-3-4-5-6(7)8;;/h4-6,9-10,12-15,17,20,25H,7-8,11,16,18-19H2,1-3H3,(H,39,52)(H,42,48)(H2,40,43,44,45,47,49);1,12-15,17,19,23H,6-11,16,18H2,2-4H3,(H,37,45)(H,40,47)(H2,38,41,42,43,46,48);1,9-12,14,19H,3-8,13,15H2,(H,33,40)(H,36,41)(H,43,44)(H3,32,34,37,38,42);7-10,12,14,18H,4-6,11,13,31H2,1-3H3,(H,34,40)(H2,32,35,36,37,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H,3-5H2,(H,7,8);;1H2/q;;;;;;;+1;/p-1/t25-;23-;19-;18-;;13-;;;/m0000.0.../s1
InChIKeyLREIBORRQXGRDZ-WWVOHEDTSA-M
MW3629.41 g/mol
LogP11.39
Rot. Bonds74

About lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide

lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide (PubChem CID 159432663) has the molecular formula C164H182F15LiN40O39 and a molecular weight of 3629.41 g/mol. Its IUPAC name is lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide.

Molecular Properties

Compound Namelithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide
PubChem CID159432663
Molecular FormulaC164H182F15LiN40O39
Molecular Weight3629.41 g/mol
Exact Mass3627.34
IUPAC Namelithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide
SMILESC#CCCCC(=O)NCCCC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O.C#CCCCC(=O)NCCCC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.C#CCCCC(=O)O.CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.COC(=O)[C@H](CCCCN)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](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.[Li+].[OH-]
InChIInChI=1S/C35H37F3N8O8.C33H37F3N8O7.C28H29F3N8O6.C27H31F3N8O6.C20H17F3N6O5.C15H22N2O4.C6H8O2.Li.H2O/c1-20(2)28(47)44-33-43-27-26(30(49)45-33)41-23(17-40-27)18-46(32(51)35(36,37)38)24-14-12-22(13-15-24)29(48)42-25(31(50)53-3)11-7-8-16-39-34(52)54-19-21-9-5-4-6-10-21;1-5-6-7-11-24(45)37-16-9-8-10-23(30(49)51-4)40-28(47)20-12-14-22(15-13-20)44(31(50)33(34,35)36)18-21-17-38-26-25(39-21)29(48)43-32(41-26)42-27(46)19(2)3;1-2-3-4-8-20(40)33-13-6-5-7-19(25(43)44)36-23(41)16-9-11-18(12-10-16)39(26(45)28(29,30)31)15-17-14-34-22-21(35-17)24(42)38-27(32)37-22;1-14(2)21(39)36-26-35-20-19(23(41)37-26)33-16(12-32-20)13-38(25(43)27(28,29)30)17-9-7-15(8-10-17)22(40)34-18(24(42)44-3)6-4-5-11-31;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;1-2-3-4-5-6(7)8;;/h4-6,9-10,12-15,17,20,25H,7-8,11,16,18-19H2,1-3H3,(H,39,52)(H,42,48)(H2,40,43,44,45,47,49);1,12-15,17,19,23H,6-11,16,18H2,2-4H3,(H,37,45)(H,40,47)(H2,38,41,42,43,46,48);1,9-12,14,19H,3-8,13,15H2,(H,33,40)(H,36,41)(H,43,44)(H3,32,34,37,38,42);7-10,12,14,18H,4-6,11,13,31H2,1-3H3,(H,34,40)(H2,32,35,36,37,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H,3-5H2,(H,7,8);;1H2/q;;;;;;;+1;/p-1/t25-;23-;19-;18-;;13-;;;/m0000.0.../s1
InChIKeyLREIBORRQXGRDZ-WWVOHEDTSA-M
XLogP11.39
TPSA1152.02 Ų
H-Bond Donors23
H-Bond Acceptors54
Rotatable Bonds74
Heavy Atoms259
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003629.41
LogP ≤ 511.39
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1054

Analyze lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide with MolForge

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Related Compounds

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-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
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-[1-[2-(phenylmethoxycarbonylamino)ethoxy]cyclohexyl]oxyethylamino]pentanoate
CID 136488147
benzyl N-[2-[2-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]propan-2-yloxy]ethyl]carbamate
CID 137141007
benzyl N-[2-[1-[2-[[(4R)-4-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanoyl]amino]ethoxy]cyclohexyl]oxyethyl]carbamate
CID 143878039
4-(2-aminoethyldisulfanyl)-1-[(2R,4R)-2-ethyl-4-hydroxypyrrolidin-1-yl]-4-methylpentan-1-one;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;(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;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 157126166
4-(2-carboxyethyl)-4-(octanoylamino)heptanedioic acid;methyl (2S)-8-[2-[14-amino-7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-4,9-dioxotetradecoxy]ethoxy]-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxooctanoate;methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-[2-[7,7-bis[6-[2-[(7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-8-methoxy-4,8-dioxooctoxy]ethoxy]-3-oxohexyl]-14-(methylamino)-4,9-dioxotetradecoxy]ethoxy]-5-oxooctanoate
CID 157131005
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;5-O-tert-butyl 1-O-methyl (2S)-2-aminopentanedioate;methane
CID 157518832
5-O-tert-butyl 1-O-methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid
CID 157964442
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;tert-butyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-8-ium-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-3-(4-methylphenyl)propanoate;[1-(4-methylphenyl)-3-oxobutan-2-yl]azanium;dichloride
CID 157982653

Frequently Asked Questions

What is the IUPAC name of lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?
The IUPAC name of lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide (CID 159432663) is lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide.
What is the SMILES notation for lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?
The canonical SMILES for lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide is C#CCCCC(=O)NCCCC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O.C#CCCCC(=O)NCCCC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)OC.C#CCCCC(=O)O.CC(C)C(=O)Nc1nc2ncc(CN(C(=O)C(F)(F)F)c3ccc(C(=O)O)cc3)nc2c(=O)[nH]1.COC(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1.COC(=O)[C@H](CCCCN)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](CCCCNC(=O)OCc1ccccc1)NC(=O)c1ccc(N(Cc2cnc3nc(NC(=O)C(C)C)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1.[Li+].[OH-].
What is the InChIKey of lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?
The InChIKey is LREIBORRQXGRDZ-WWVOHEDTSA-M. The full InChI is InChI=1S/C35H37F3N8O8.C33H37F3N8O7.C28H29F3N8O6.C27H31F3N8O6.C20H17F3N6O5.C15H22N2O4.C6H8O2.Li.H2O/c1-20(2)28(47)44-33-43-27-26(30(49)45-33)41-23(17-40-27)18-46(32(51)35(36,37)38)24-14-12-22(13-15-24)29(48)42-25(31(50)53-3)11-7-8-16-39-34(52)54-19-21-9-5-4-6-10-21;1-5-6-7-11-24(45)37-16-9-8-10-23(30(49)51-4)40-28(47)20-12-14-22(15-13-20)44(31(50)33(34,35)36)18-21-17-38-26-25(39-21)29(48)43-32(41-26)42-27(46)19(2)3;1-2-3-4-8-20(40)33-13-6-5-7-19(25(43)44)36-23(41)16-9-11-18(12-10-16)39(26(45)28(29,30)31)15-17-14-34-22-21(35-17)24(42)38-27(32)37-22;1-14(2)21(39)36-26-35-20-19(23(41)37-26)33-16(12-32-20)13-38(25(43)27(28,29)30)17-9-7-15(8-10-17)22(40)34-18(24(42)44-3)6-4-5-11-31;1-9(2)15(30)27-19-26-14-13(16(31)28-19)25-11(7-24-14)8-29(18(34)20(21,22)23)12-5-3-10(4-6-12)17(32)33;1-20-14(18)13(16)9-5-6-10-17-15(19)21-11-12-7-3-2-4-8-12;1-2-3-4-5-6(7)8;;/h4-6,9-10,12-15,17,20,25H,7-8,11,16,18-19H2,1-3H3,(H,39,52)(H,42,48)(H2,40,43,44,45,47,49);1,12-15,17,19,23H,6-11,16,18H2,2-4H3,(H,37,45)(H,40,47)(H2,38,41,42,43,46,48);1,9-12,14,19H,3-8,13,15H2,(H,33,40)(H,36,41)(H,43,44)(H3,32,34,37,38,42);7-10,12,14,18H,4-6,11,13,31H2,1-3H3,(H,34,40)(H2,32,35,36,37,39,41);3-7,9H,8H2,1-2H3,(H,32,33)(H2,24,26,27,28,30,31);2-4,7-8,13H,5-6,9-11,16H2,1H3,(H,17,19);1H,3-5H2,(H,7,8);;1H2/q;;;;;;;+1;/p-1/t25-;23-;19-;18-;;13-;;;/m0000.0.../s1.
What are the key properties of lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide?
lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide has a molecular weight of 3629.41 g/mol, XLogP of 11.39, 74 rotatable bonds, 23 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(hex-5-ynoylamino)hexanoic acid;hex-5-ynoic acid;methyl (2S)-6-amino-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoate;methyl (2S)-6-(hex-5-ynoylamino)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]hexanoate;methyl (2S)-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate;4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoic acid;hydroxide is sourced from PubChem (CID 159432663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).