3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

C263H380N34O75S12 — CID 158408795

About 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 158408795) has the molecular formula C263H380N34O75S12 and a molecular weight of 5602.90 g/mol. Its IUPAC name is 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 158408795
• Molecular Formula: C263H380N34O75S12
• Molecular Weight: 5602.90 g/mol
• Exact Mass: 5598.36
• IUPAC Name: 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCCNC(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-])NC(=O)C(CO)CC(=O)C(CO)NC(=O)C(CCC(N)=O)CC(=O)C(NC(=O)C(CO)CC(=O)C(CO)NC(=O)C1CC(O)CN1C(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-])NC(C)=O)C1CCCCC1.COCCN(CC(=O)NCCNC(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-])NC(=O)C(CO)CC(=O)C(CO)NC(=O)C(CCC(N)=O)CC(=O)C(NC(=O)C(CO)CC(=O)C(C)NC(=O)C1CC(O)CN1C(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-])NC(C)=O)C1CCCCC1)C(=O)COC
• InChI: InChI=1S/C135H196N18O39S6.C128H184N16O36S6/c1-90(141-130(171)112-79-98(158)84-153(112)131(172)106(142-91(2)157)41-29-31-59-138-122(164)47-33-63-147(12)83-93-49-54-109-102(75-93)133(5,6)117(150(109)65-35-71-194(176,177)178)43-25-18-16-20-27-45-119-135(9,10)104-81-100(198(188,189)190)52-56-111(104)152(119)67-37-73-196(182,183)184)113(159)77-96(86-154)128(169)145-125(94-38-22-21-23-39-94)115(161)76-95(50-57-120(136)162)126(167)144-107(88-156)114(160)78-97(87-155)127(168)143-105(129(170)140-61-60-139-123(165)85-148(68-69-191-13)124(166)89-192-14)40-28-30-58-137-121(163)46-32-62-146(11)82-92-48-53-108-101(74-92)132(3,4)116(149(108)64-34-70-193(173,174)175)42-24-17-15-19-26-44-118-134(7,8)103-80-99(197(185,186)187)51-55-110(103)151(118)66-36-72-195(179,180)181;1-13-57-132-122(160)99(39-27-29-58-130-116(155)45-31-60-138(11)78-86-47-52-103-95(70-86)125(3,4)111(140(103)62-33-66-181(163,164)165)41-23-16-14-18-25-43-113-127(7,8)97-76-93(185(175,176)177)50-54-105(97)142(113)64-35-68-183(169,170)171)134-120(158)90(81-145)73-108(151)101(83-147)135-119(157)89(49-56-115(129)154)72-110(153)118(88-37-21-20-22-38-88)137-121(159)91(82-146)74-109(152)102(84-148)136-123(161)107-75-92(150)80-144(107)124(162)100(133-85(2)149)40-28-30-59-131-117(156)46-32-61-139(12)79-87-48-53-104-96(71-87)126(5,6)112(141(104)63-34-67-182(166,167)168)42-24-17-15-19-26-44-114-128(9,10)98-77-94(186(178,179)180)51-55-106(98)143(114)65-36-69-184(172,173)174/h15-20,24-27,42-45,48-49,51-56,74-75,80-81,90,94-98,105-107,112,125,154-156,158H,21-23,28-41,46-47,50,57-73,76-79,82-89H2,1-14H3,(H15-2,136,137,138,139,140,141,142,143,144,145,157,162,163,164,165,167,168,169,170,171,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190);14-19,23-26,41-44,47-48,50-55,70-71,76-77,88-92,99-102,107,118,145-148,150H,13,20-22,27-40,45-46,49,56-69,72-75,78-84H2,1-12H3,(H14-2,129,130,131,132,133,134,135,136,137,149,154,155,156,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180)
• InChIKey: GZAQBJYWAINWHU-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 1646.48 Ų
• H-Bond Donors: 36
• H-Bond Acceptors: 75
• Rotatable Bonds: 163
• Heavy Atoms: 384
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5602.90
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	36
H-Bond Acceptors ≤ 10	75

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 158408795) is 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is CCCNC(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-])NC(=O)C(CO)CC(=O)C(CO)NC(=O)C(CCC(N)=O)CC(=O)C(NC(=O)C(CO)CC(=O)C(CO)NC(=O)C1CC(O)CN1C(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-])NC(C)=O)C1CCCCC1.COCCN(CC(=O)NCCNC(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-])NC(=O)C(CO)CC(=O)C(CO)NC(=O)C(CCC(N)=O)CC(=O)C(NC(=O)C(CO)CC(=O)C(C)NC(=O)C1CC(O)CN1C(=O)C(CCCCNC(=O)CCCN(C)Cc1ccc2c(c1)C(C)(C)C(/C=C/C=C/C=C/C=C1/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)C)=[N+]2CCCS(=O)(=O)[O-])NC(C)=O)C1CCCCC1)C(=O)COC.

What is the InChIKey of 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is GZAQBJYWAINWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C135H196N18O39S6.C128H184N16O36S6/c1-90(141-130(171)112-79-98(158)84-153(112)131(172)106(142-91(2)157)41-29-31-59-138-122(164)47-33-63-147(12)83-93-49-54-109-102(75-93)133(5,6)117(150(109)65-35-71-194(176,177)178)43-25-18-16-20-27-45-119-135(9,10)104-81-100(198(188,189)190)52-56-111(104)152(119)67-37-73-196(182,183)184)113(159)77-96(86-154)128(169)145-125(94-38-22-21-23-39-94)115(161)76-95(50-57-120(136)162)126(167)144-107(88-156)114(160)78-97(87-155)127(168)143-105(129(170)140-61-60-139-123(165)85-148(68-69-191-13)124(166)89-192-14)40-28-30-58-137-121(163)46-32-62-146(11)82-92-48-53-108-101(74-92)132(3,4)116(149(108)64-34-70-193(173,174)175)42-24-17-15-19-26-44-118-134(7,8)103-80-99(197(185,186)187)51-55-110(103)151(118)66-36-72-195(179,180)181;1-13-57-132-122(160)99(39-27-29-58-130-116(155)45-31-60-138(11)78-86-47-52-103-95(70-86)125(3,4)111(140(103)62-33-66-181(163,164)165)41-23-16-14-18-25-43-113-127(7,8)97-76-93(185(175,176)177)50-54-105(97)142(113)64-35-68-183(169,170)171)134-120(158)90(81-145)73-108(151)101(83-147)135-119(157)89(49-56-115(129)154)72-110(153)118(88-37-21-20-22-38-88)137-121(159)91(82-146)74-109(152)102(84-148)136-123(161)107-75-92(150)80-144(107)124(162)100(133-85(2)149)40-28-30-59-131-117(156)46-32-61-139(12)79-87-48-53-104-96(71-87)126(5,6)112(141(104)63-34-67-182(166,167)168)42-24-17-15-19-26-44-114-128(9,10)98-77-94(186(178,179)180)51-55-106(98)143(114)65-36-69-184(172,173)174/h15-20,24-27,42-45,48-49,51-56,74-75,80-81,90,94-98,105-107,112,125,154-156,158H,21-23,28-41,46-47,50,57-73,76-79,82-89H2,1-14H3,(H15-2,136,137,138,139,140,141,142,143,144,145,157,162,163,164,165,167,168,169,170,171,173,174,175,176,177,178,179,180,181,182,183,184,185,186,187,188,189,190);14-19,23-26,41-44,47-48,50-55,70-71,76-77,88-92,99-102,107,118,145-148,150H,13,20-22,27-40,45-46,49,56-69,72-75,78-84H2,1-12H3,(H14-2,129,130,131,132,133,134,135,136,137,149,154,155,156,157,158,159,160,161,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180).

What are the key properties of 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 5602.90 g/mol, XLogP of 11.31, 163 rotatable bonds, 36 hydrogen bond donors, and 75 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-oxo-6-(propylamino)hexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate;3-[5-[[[4-[[5-[[5-[[5-[[5-[[1-[2-acetamido-6-[4-[[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-5-yl]methyl-methylamino]butanoylamino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-2-(hydroxymethyl)-4-oxohexanoyl]amino]-2-(3-amino-3-oxopropyl)-5-cyclohexyl-4-oxopentanoyl]amino]-6-hydroxy-2-(hydroxymethyl)-4-oxohexanoyl]amino]-6-[2-[[2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetyl]amino]ethylamino]-6-oxohexyl]amino]-4-oxobutyl]-methylamino]methyl]-2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 158408795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).