(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)

C241H265F9N31O61S12+ — CID 159062353

IUPAC(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
SMILESCC(C)CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)NS)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.CC(CC[N+]1=C(/C=C/C2=C(NCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].CC(CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)CCCCC[C@H](CC(=O)CC[C@H](NC(=O)c4ccc(N(Cc5cnc6nc(N)[nH]c(=O)c6n5)C(=O)C(F)(F)F)cc4)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].NCCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C84H90F3N9O16S2.C74H81F3N10O14S2.C56H63N3O8S3.C27H30F3N9O8.5O3S/c1-50(113(106,107)108)43-45-94-67-39-28-53-15-10-12-21-64(53)71(67)82(3,4)69(94)41-30-55-18-14-19-56(31-42-70-83(5,6)72-65-22-13-11-16-54(65)29-40-68(72)95(70)46-44-51(2)114(109,110)111)74(55)112-63-36-24-52(25-37-63)23-34-61(97)20-9-7-8-17-58(78(101)102)47-62(98)35-38-66(79(103)104)91-76(99)57-26-32-60(33-27-57)96(80(105)84(85,86)87)49-59-48-89-75-73(90-59)77(100)93-81(88)92-75;1-43(102(96,97)98)35-38-85-57-31-23-45-14-7-9-19-54(45)61(57)72(3,4)59(85)33-25-47-17-13-18-48(26-34-60-73(5,6)62-55-20-10-8-15-46(55)24-32-58(62)86(60)39-36-44(2)103(99,100)101)63(47)79-37-12-11-16-50(68(91)92)40-53(88)29-30-56(69(93)94)82-66(89)49-21-27-52(28-22-49)87(70(95)74(75,76)77)42-51-41-80-65-64(81-51)67(90)84-71(78)83-65;1-36(2)31-33-58-48-27-19-42-35-44(70(64,65)66)24-25-46(42)53(48)56(6,7)49(58)28-20-40-12-10-13-41(54(40)67-43-22-15-38(16-23-43)17-30-51(60)57-68)21-29-50-55(4,5)52-45-14-9-8-11-39(45)18-26-47(52)59(50)34-32-37(3)69(61,62)63;28-27(29,30)25(47)39(12-14-11-33-20-19(34-14)22(42)38-26(32)37-20)15-6-4-13(5-7-15)21(41)36-17(24(45)46)8-9-18(40)35-16(23(43)44)3-1-2-10-31;5*1-4(2)3/h10-13,15-16,21-22,24-33,36-37,39-42,48,50-51,58,66H,7-9,14,17-20,23,34-35,38,43-47,49H2,1-6H3,(H7-,88,89,91,92,93,99,100,101,102,103,104,106,107,108,109,110,111);7-10,14-15,19-28,31-34,41,43-44,50,56H,11-13,16-18,29-30,35-40,42H2,1-6H3,(H8,78,80,82,83,84,89,90,91,92,93,94,96,97,98,99,100,101);8-9,11,14-16,18-29,35-37H,10,12-13,17,30-34H2,1-7H3,(H3-,57,60,61,62,63,64,65,66,68);4-7,11,16-17H,1-3,8-10,12,31H2,(H,35,40)(H,36,41)(H,43,44)(H,45,46)(H3,32,33,37,38,42);;;;;/p+1/b;47-25+,59-33+;;;;;;;/t50?,51?,58-,66+;43?,44?,50?,56-;;16-,17-;;;;;/m10.0...../s1
InChIKeyJYPZAYQAIOMCQL-NAHXCPSKSA-O
MW5127.71 g/mol
LogP31.20
Rot. Bonds94

About (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)

(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) (PubChem CID 159062353) has the molecular formula C241H265F9N31O61S12+ and a molecular weight of 5127.71 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide).

Molecular Properties

Compound Name(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
PubChem CID159062353
Molecular FormulaC241H265F9N31O61S12+
Molecular Weight5127.71 g/mol
Exact Mass5123.51
IUPAC Name(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
SMILESCC(C)CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)NS)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.CC(CC[N+]1=C(/C=C/C2=C(NCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].CC(CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)CCCCC[C@H](CC(=O)CC[C@H](NC(=O)c4ccc(N(Cc5cnc6nc(N)[nH]c(=O)c6n5)C(=O)C(F)(F)F)cc4)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].NCCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C84H90F3N9O16S2.C74H81F3N10O14S2.C56H63N3O8S3.C27H30F3N9O8.5O3S/c1-50(113(106,107)108)43-45-94-67-39-28-53-15-10-12-21-64(53)71(67)82(3,4)69(94)41-30-55-18-14-19-56(31-42-70-83(5,6)72-65-22-13-11-16-54(65)29-40-68(72)95(70)46-44-51(2)114(109,110)111)74(55)112-63-36-24-52(25-37-63)23-34-61(97)20-9-7-8-17-58(78(101)102)47-62(98)35-38-66(79(103)104)91-76(99)57-26-32-60(33-27-57)96(80(105)84(85,86)87)49-59-48-89-75-73(90-59)77(100)93-81(88)92-75;1-43(102(96,97)98)35-38-85-57-31-23-45-14-7-9-19-54(45)61(57)72(3,4)59(85)33-25-47-17-13-18-48(26-34-60-73(5,6)62-55-20-10-8-15-46(55)24-32-58(62)86(60)39-36-44(2)103(99,100)101)63(47)79-37-12-11-16-50(68(91)92)40-53(88)29-30-56(69(93)94)82-66(89)49-21-27-52(28-22-49)87(70(95)74(75,76)77)42-51-41-80-65-64(81-51)67(90)84-71(78)83-65;1-36(2)31-33-58-48-27-19-42-35-44(70(64,65)66)24-25-46(42)53(48)56(6,7)49(58)28-20-40-12-10-13-41(54(40)67-43-22-15-38(16-23-43)17-30-51(60)57-68)21-29-50-55(4,5)52-45-14-9-8-11-39(45)18-26-47(52)59(50)34-32-37(3)69(61,62)63;28-27(29,30)25(47)39(12-14-11-33-20-19(34-14)22(42)38-26(32)37-20)15-6-4-13(5-7-15)21(41)36-17(24(45)46)8-9-18(40)35-16(23(43)44)3-1-2-10-31;5*1-4(2)3/h10-13,15-16,21-22,24-33,36-37,39-42,48,50-51,58,66H,7-9,14,17-20,23,34-35,38,43-47,49H2,1-6H3,(H7-,88,89,91,92,93,99,100,101,102,103,104,106,107,108,109,110,111);7-10,14-15,19-28,31-34,41,43-44,50,56H,11-13,16-18,29-30,35-40,42H2,1-6H3,(H8,78,80,82,83,84,89,90,91,92,93,94,96,97,98,99,100,101);8-9,11,14-16,18-29,35-37H,10,12-13,17,30-34H2,1-7H3,(H3-,57,60,61,62,63,64,65,66,68);4-7,11,16-17H,1-3,8-10,12,31H2,(H,35,40)(H,36,41)(H,43,44)(H,45,46)(H3,32,33,37,38,42);;;;;/p+1/b;47-25+,59-33+;;;;;;;/t50?,51?,58-,66+;43?,44?,50?,56-;;16-,17-;;;;;/m10.0...../s1
InChIKeyJYPZAYQAIOMCQL-NAHXCPSKSA-O
XLogP31.20
TPSA1437.28 Ų
H-Bond Donors24
H-Bond Acceptors69
Rotatable Bonds94
Heavy Atoms354
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005127.71
LogP ≤ 531.20
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1069

Analyze (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) with MolForge

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Related Compounds

(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
CID 158638968
(2R,7S)-2-(4-aminobutyl)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-oxooctanedioic acid;4-[2-[(E)-2-[(3E)-2-[[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenyl]methyl]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)
CID 161329087
(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-2-[8-[4-[[(6E)-2-[(E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]methyl]phenyl]-6-oxooctyl]-4-oxooctanedioic acid
CID 161329088
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[(2E)-2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 140653330
2-[[4-carboxy-4-[[4-[(4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]butanoyl]amino]-6-[[4-[2-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-6-[2-[1,1-dimethyl-7-sulfo-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid
CID 137153971
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]-5-oxooctanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[6-[2-[2-[3-[2-(3,3-dimethyl-1-pentyl-5-sulfoindol-1-ium-2-yl)ethenyl]-2-(4-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]-5-oxooctanoic acid;bis(sulfur trioxide)
CID 161237438
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoate
CID 171904553
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 136644602
4-[2-[2-[2-[4-[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-2-carboxyethyl]phenoxy]-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 159891619
(2R)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 136644734
octasodium;(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-2-(4-carboxyphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;4-[2-[2-[3-[2-(3-butyl-1,1-dimethyl-7-sulfobenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-2-sulfonate;(2E)-2-[(2E)-2-[2-[4-(2-carboxyethyl)phenoxy]-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-pentylindole-5-sulfonate;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-pentyl-5H-indol-1-ium-5-id-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate;hexakis(sulfur trioxide)
CID 161149711
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-8-[[2-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-(3,3,5-trimethyl-1-pentylindol-2-ylidene)ethylidene]cyclohexen-1-yl]amino]octanoic acid
CID 157188299

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)?
The IUPAC name of (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) (CID 159062353) is (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide).
What is the SMILES notation for (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)?
The canonical SMILES for (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) is CC(C)CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)NS)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1cc(S(=O)(=O)O)ccc21.CC(CC[N+]1=C(/C=C/C2=C(NCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(N(Cc4cnc5nc(N)[nH]c(=O)c5n4)C(=O)C(F)(F)F)cc3)C(=O)O)C(=O)O)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].CC(CC[N+]1=C(/C=C/C2=C(Oc3ccc(CCC(=O)CCCCC[C@H](CC(=O)CC[C@H](NC(=O)c4ccc(N(Cc5cnc6nc(N)[nH]c(=O)c6n5)C(=O)C(F)(F)F)cc4)C(=O)O)C(=O)O)cc3)/C(=C/C=C3/N(CCC(C)S(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21)S(=O)(=O)[O-].NCCCC[C@H](NC(=O)CC[C@H](NC(=O)c1ccc(N(Cc2cnc3nc(N)[nH]c(=O)c3n2)C(=O)C(F)(F)F)cc1)C(=O)O)C(=O)O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)?
The InChIKey is JYPZAYQAIOMCQL-NAHXCPSKSA-O. The full InChI is InChI=1S/C84H90F3N9O16S2.C74H81F3N10O14S2.C56H63N3O8S3.C27H30F3N9O8.5O3S/c1-50(113(106,107)108)43-45-94-67-39-28-53-15-10-12-21-64(53)71(67)82(3,4)69(94)41-30-55-18-14-19-56(31-42-70-83(5,6)72-65-22-13-11-16-54(65)29-40-68(72)95(70)46-44-51(2)114(109,110)111)74(55)112-63-36-24-52(25-37-63)23-34-61(97)20-9-7-8-17-58(78(101)102)47-62(98)35-38-66(79(103)104)91-76(99)57-26-32-60(33-27-57)96(80(105)84(85,86)87)49-59-48-89-75-73(90-59)77(100)93-81(88)92-75;1-43(102(96,97)98)35-38-85-57-31-23-45-14-7-9-19-54(45)61(57)72(3,4)59(85)33-25-47-17-13-18-48(26-34-60-73(5,6)62-55-20-10-8-15-46(55)24-32-58(62)86(60)39-36-44(2)103(99,100)101)63(47)79-37-12-11-16-50(68(91)92)40-53(88)29-30-56(69(93)94)82-66(89)49-21-27-52(28-22-49)87(70(95)74(75,76)77)42-51-41-80-65-64(81-51)67(90)84-71(78)83-65;1-36(2)31-33-58-48-27-19-42-35-44(70(64,65)66)24-25-46(42)53(48)56(6,7)49(58)28-20-40-12-10-13-41(54(40)67-43-22-15-38(16-23-43)17-30-51(60)57-68)21-29-50-55(4,5)52-45-14-9-8-11-39(45)18-26-47(52)59(50)34-32-37(3)69(61,62)63;28-27(29,30)25(47)39(12-14-11-33-20-19(34-14)22(42)38-26(32)37-20)15-6-4-13(5-7-15)21(41)36-17(24(45)46)8-9-18(40)35-16(23(43)44)3-1-2-10-31;5*1-4(2)3/h10-13,15-16,21-22,24-33,36-37,39-42,48,50-51,58,66H,7-9,14,17-20,23,34-35,38,43-47,49H2,1-6H3,(H7-,88,89,91,92,93,99,100,101,102,103,104,106,107,108,109,110,111);7-10,14-15,19-28,31-34,41,43-44,50,56H,11-13,16-18,29-30,35-40,42H2,1-6H3,(H8,78,80,82,83,84,89,90,91,92,93,94,96,97,98,99,100,101);8-9,11,14-16,18-29,35-37H,10,12-13,17,30-34H2,1-7H3,(H3-,57,60,61,62,63,64,65,66,68);4-7,11,16-17H,1-3,8-10,12,31H2,(H,35,40)(H,36,41)(H,43,44)(H,45,46)(H3,32,33,37,38,42);;;;;/p+1/b;47-25+,59-33+;;;;;;;/t50?,51?,58-,66+;43?,44?,50?,56-;;16-,17-;;;;;/m10.0...../s1.
What are the key properties of (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide)?
(2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) has a molecular weight of 5127.71 g/mol, XLogP of 31.20, 94 rotatable bonds, 24 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid;4-[2-[(E)-2-[(3E)-2-[4-[(9R,14S)-14-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-9,14-dicarboxy-3,11-dioxotetradecyl]phenoxy]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;4-[2-[(E)-2-[(3E)-2-[[(5R,10S)-10-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5,10-dicarboxy-7-oxodecyl]amino]-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]butane-2-sulfonate;2-[(E)-2-[(3E)-3-[(2E)-2-[1,1-dimethyl-3-(3-sulfobutyl)benzo[e]indol-2-ylidene]ethylidene]-2-[4-[3-oxo-3-(sulfanylamino)propyl]phenoxy]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-3-(3-methylbutyl)benzo[e]indol-3-ium-7-sulfonic acid;pentakis(sulfur trioxide) is sourced from PubChem (CID 159062353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).