(2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane

C189H277N27O48S13 — CID 165107832

IUPAC(2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane
SMILESCCCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)CCCCCC(CC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C(N)=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCCC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)CCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5[nH]c(N)nc(=O)c5n4)cc3)C(=O)O)C(=O)NCCCCC(CC(=O)[C@H](CCCCN)CC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C(N)=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.S.S.S.S.S.S.S.S.S.S.S
InChIInChI=1S/C108H143N17O27S.C81H112N10O21S.11H2S/c1-7-8-51-124-84-45-32-65(2)53-78(84)107(3,4)89(124)30-15-10-16-31-90-108(5,6)79-60-77(153(150,151)152)42-46-85(79)125(90)52-23-11-14-28-75(126)27-13-9-12-26-71(55-76(127)41-43-81(102(144)145)119-99(140)68-37-39-73(40-38-68)114-63-74-64-115-97-95(117-74)100(141)123-104(111)122-97)98(139)112-49-21-18-25-70(96(110)138)57-86(128)69(24-17-20-48-109)56-87(129)72(59-93(134)135)58-88(130)83(61-94(136)137)118-91(131)54-66-33-35-67(36-34-66)62-116-105(148)113-50-22-19-29-80(101(142)143)120-106(149)121-82(103(146)147)44-47-92(132)133;1-7-8-41-90-64-36-29-51(2)43-58(64)80(3,4)68(90)27-15-10-16-28-69-81(5,6)59-48-57(113(110,111)112)34-37-65(59)91(69)42-21-11-14-24-56(92)23-13-9-12-22-54(74(83)102)45-66(93)60(25-17-19-39-82)87-75(103)55(47-72(98)99)46-67(94)63(49-73(100)101)86-70(95)44-52-30-32-53(33-31-52)50-85-78(108)84-40-20-18-26-61(76(104)105)88-79(109)89-62(77(106)107)35-38-71(96)97;;;;;;;;;;;/h10,15-16,30-40,42,45-46,53,60,64,69-72,80-83H,7-9,11-14,17-29,41,43-44,47-52,54-59,61-63,109H2,1-6H3,(H19-,110,111,112,113,114,115,116,118,119,120,121,122,123,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152);10,15-16,27-34,36-37,43,48,54-55,60-63H,7-9,11-14,17-26,35,38-42,44-47,49-50,82H2,1-6H3,(H13-,83,84,85,86,87,88,89,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112);11*1H2/t69-,70?,71?,72+,80+,81+,82+,83+;54?,55-,60-,61-,62-,63-;;;;;;;;;;;/m10.........../s1
InChIKeyZLDLDJLSUGVHBI-SFIZKDSZSA-N
MW4112.31 g/mol
LogP18.91
Rot. Bonds124

About (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane

(2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane (PubChem CID 165107832) has the molecular formula C189H277N27O48S13 and a molecular weight of 4112.31 g/mol. Its IUPAC name is (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane.

Molecular Properties

Compound Name(2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane
PubChem CID165107832
Molecular FormulaC189H277N27O48S13
Molecular Weight4112.31 g/mol
Exact Mass4108.64
IUPAC Name(2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane
SMILESCCCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)CCCCCC(CC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C(N)=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCCC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)CCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5[nH]c(N)nc(=O)c5n4)cc3)C(=O)O)C(=O)NCCCCC(CC(=O)[C@H](CCCCN)CC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C(N)=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.S.S.S.S.S.S.S.S.S.S.S
InChIInChI=1S/C108H143N17O27S.C81H112N10O21S.11H2S/c1-7-8-51-124-84-45-32-65(2)53-78(84)107(3,4)89(124)30-15-10-16-31-90-108(5,6)79-60-77(153(150,151)152)42-46-85(79)125(90)52-23-11-14-28-75(126)27-13-9-12-26-71(55-76(127)41-43-81(102(144)145)119-99(140)68-37-39-73(40-38-68)114-63-74-64-115-97-95(117-74)100(141)123-104(111)122-97)98(139)112-49-21-18-25-70(96(110)138)57-86(128)69(24-17-20-48-109)56-87(129)72(59-93(134)135)58-88(130)83(61-94(136)137)118-91(131)54-66-33-35-67(36-34-66)62-116-105(148)113-50-22-19-29-80(101(142)143)120-106(149)121-82(103(146)147)44-47-92(132)133;1-7-8-41-90-64-36-29-51(2)43-58(64)80(3,4)68(90)27-15-10-16-28-69-81(5,6)59-48-57(113(110,111)112)34-37-65(59)91(69)42-21-11-14-24-56(92)23-13-9-12-22-54(74(83)102)45-66(93)60(25-17-19-39-82)87-75(103)55(47-72(98)99)46-67(94)63(49-73(100)101)86-70(95)44-52-30-32-53(33-31-52)50-85-78(108)84-40-20-18-26-61(76(104)105)88-79(109)89-62(77(106)107)35-38-71(96)97;;;;;;;;;;;/h10,15-16,30-40,42,45-46,53,60,64,69-72,80-83H,7-9,11-14,17-29,41,43-44,47-52,54-59,61-63,109H2,1-6H3,(H19-,110,111,112,113,114,115,116,118,119,120,121,122,123,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152);10,15-16,27-34,36-37,43,48,54-55,60-63H,7-9,11-14,17-26,35,38-42,44-47,49-50,82H2,1-6H3,(H13-,83,84,85,86,87,88,89,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112);11*1H2/t69-,70?,71?,72+,80+,81+,82+,83+;54?,55-,60-,61-,62-,63-;;;;;;;;;;;/m10.........../s1
InChIKeyZLDLDJLSUGVHBI-SFIZKDSZSA-N
XLogP18.91
TPSA1231.58 Ų
H-Bond Donors31
H-Bond Acceptors46
Rotatable Bonds124
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004112.31
LogP ≤ 518.91
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1046

Analyze (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane with MolForge

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Related Compounds

(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[5-(1-ethyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 159589800
(4R,7S)-7-acetyl-4-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[2-[7-(1-ethyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-5-oxodecanedioic acid
CID 157393084
(2S)-2-[[(1S)-5-[6-[2-[5-[1-[8-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-6-oxooctyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]hexanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2E)-1-[4-[3-[[(2R)-2-[[(2R)-2-[[(2R)-2-[(2-acetylsulfanylacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoylamino]butyl]-2-[(2E,4E)-5-[1-[6-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
CID 163873062
(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
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
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-6-[[4-[2-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-6-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]benzoyl]amino]hexanoic acid
CID 137117533
(2S)-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)-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxy(1,2,4,5,6-13C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid
CID 159274349
(2E)-2-[(2E,4E,6E)-7-[1-[6-[2-[2-[2-[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 71505618
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[2,3,5,6-tetradeuterio-4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxyphenyl]propanoic acid
CID 160980197
4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R)-2-benzyl-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-dimethylazaniumyl]ethyl-dimethylazaniumyl]-4-oxohexanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;4-[2-[(E)-2-[(3E)-2-[4-[(2S)-2-[[(2R)-2-benzyl-6-[2-[[(7S)-7-carboxy-7-(3-carboxypropylcarbamoylamino)-4-oxoheptyl]-methylamino]ethyl-methylamino]-4-oxohexanoyl]amino]-2-carboxyethyl]phenoxy]-3-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;tris(carbon dioxide);4-[2-[2-[2-[4-[(2S)-2-carboxy-2-[[(2R,5S)-5-[[(13S)-13-carboxy-13-(3-carboxypropylcarbamoylamino)-10-oxotridecanoyl]amino]-4-oxo-6-phenyl-2-[4-(trimethylazaniumyl)butyl]hexanoyl]amino]ethyl]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;tetrakis(sulfur trioxide)
CID 176543033
(2S)-2-[[(1S)-5-[[4-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]-1-oxohexan-2-yl]amino]pent-4-yn-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]phenyl]methylcarbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 167097666
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl](1,2,3-13C3)propanoic acid;(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-3-[4-[(6E)-2-[(E)-2-[3,3-dimethyl-1-pentyl-5-(sulfomethyl)indol-1-ium-2-yl]ethenyl]-6-[(2E)-2-[3,3,5-trimethyl-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]oxy(113C,2,3,4,5,6-14C5)cyclohexa-1,3,5-trien-1-yl](1,2,3-14C3)propanoic acid;molecular hydrogen;tungsten;bis(yttrium)
CID 162152770

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane?
The IUPAC name of (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane (CID 165107832) is (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane.
What is the SMILES notation for (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane?
The canonical SMILES for (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane is CCCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)CCCCCC(CC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C(N)=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.CCCC[N+]1=C(/C=C/C=C/C=C2\N(CCCCCC(=O)CCCCCC(CC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5[nH]c(N)nc(=O)c5n4)cc3)C(=O)O)C(=O)NCCCCC(CC(=O)[C@H](CCCCN)CC(=O)[C@H](CC(=O)O)CC(=O)[C@H](CC(=O)O)NC(=O)Cc3ccc(CNC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)cc3)C(N)=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C(C)(C)c2cc(C)ccc21.S.S.S.S.S.S.S.S.S.S.S.
What is the InChIKey of (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane?
The InChIKey is ZLDLDJLSUGVHBI-SFIZKDSZSA-N. The full InChI is InChI=1S/C108H143N17O27S.C81H112N10O21S.11H2S/c1-7-8-51-124-84-45-32-65(2)53-78(84)107(3,4)89(124)30-15-10-16-31-90-108(5,6)79-60-77(153(150,151)152)42-46-85(79)125(90)52-23-11-14-28-75(126)27-13-9-12-26-71(55-76(127)41-43-81(102(144)145)119-99(140)68-37-39-73(40-38-68)114-63-74-64-115-97-95(117-74)100(141)123-104(111)122-97)98(139)112-49-21-18-25-70(96(110)138)57-86(128)69(24-17-20-48-109)56-87(129)72(59-93(134)135)58-88(130)83(61-94(136)137)118-91(131)54-66-33-35-67(36-34-66)62-116-105(148)113-50-22-19-29-80(101(142)143)120-106(149)121-82(103(146)147)44-47-92(132)133;1-7-8-41-90-64-36-29-51(2)43-58(64)80(3,4)68(90)27-15-10-16-28-69-81(5,6)59-48-57(113(110,111)112)34-37-65(59)91(69)42-21-11-14-24-56(92)23-13-9-12-22-54(74(83)102)45-66(93)60(25-17-19-39-82)87-75(103)55(47-72(98)99)46-67(94)63(49-73(100)101)86-70(95)44-52-30-32-53(33-31-52)50-85-78(108)84-40-20-18-26-61(76(104)105)88-79(109)89-62(77(106)107)35-38-71(96)97;;;;;;;;;;;/h10,15-16,30-40,42,45-46,53,60,64,69-72,80-83H,7-9,11-14,17-29,41,43-44,47-52,54-59,61-63,109H2,1-6H3,(H19-,110,111,112,113,114,115,116,118,119,120,121,122,123,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152);10,15-16,27-34,36-37,43,48,54-55,60-63H,7-9,11-14,17-26,35,38-42,44-47,49-50,82H2,1-6H3,(H13-,83,84,85,86,87,88,89,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112);11*1H2/t69-,70?,71?,72+,80+,81+,82+,83+;54?,55-,60-,61-,62-,63-;;;;;;;;;;;/m10.........../s1.
What are the key properties of (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane?
(2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane has a molecular weight of 4112.31 g/mol, XLogP of 18.91, 124 rotatable bonds, 31 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-[(17S)-12-[[(8R,11S,14S)-8-(4-aminobutyl)-5-carbamoyl-15-carboxy-14-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-11-(carboxymethyl)-7,10,13-trioxopentadecyl]carbamoyl]-17-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]-17-carboxy-6,14-dioxoheptadecyl]-2-[(2E,4E)-5-(1-butyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;1-[(15S)-19-amino-12-carbamoyl-15-[[(2S,5S)-6-carboxy-5-[[2-[4-[[[(5S)-5-carboxy-5-[[(1S)-1,3-dicarboxypropyl]carbamoylamino]pentyl]carbamoylamino]methyl]phenyl]acetyl]amino]-2-(carboxymethyl)-4-oxohexanoyl]amino]-6,14-dioxononadecyl]-2-[5-(1-butyl-3,3,5-trimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate;sulfane is sourced from PubChem (CID 165107832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).