(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid

C231H357N49O58S4+2 — CID 159751263

About (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid

(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid (PubChem CID 159751263) has the molecular formula C231H357N49O58S4+2 and a molecular weight of 4876.95 g/mol. Its IUPAC name is (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid
• PubChem CID: 159751263
• Molecular Formula: C231H357N49O58S4+2
• Molecular Weight: 4876.95 g/mol
• Exact Mass: 4873.54
• IUPAC Name: (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid
• SMILES: CCC[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)CC(=O)CCOCCOC.[H]/N=C(\N)NCCC[C@@H](CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CC)C(=O)N[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O
• InChI: InChI=1S/C116H166N10O38S.C115H189N39O20S3/c1-11-25-78(62-71(3)4)118-114(158)90-27-23-57-126(90)99(134)70-164-58-24-28-91(128)83(38-49-104(143)144)119-110(154)74(33-45-100(135)136)65-93(130)85(40-51-106(147)148)121-112(156)76(35-47-102(139)140)67-95(132)87(42-53-108(151)152)123-113(157)77(36-48-103(141)142)68-94(131)86(41-52-107(149)150)122-111(155)75(34-46-101(137)138)66-92(129)84(39-50-105(145)146)120-109(153)73(64-79(127)54-59-163-61-60-162-10)26-20-21-55-117-98(133)31-19-16-22-56-125-89-44-37-80(165(159,160)161)69-82(89)116(8,9)97(125)30-18-15-13-14-17-29-96-115(6,7)81-63-72(5)32-43-88(81)124(96)12-2;1-10-94(161)146-82(65-175-9)86(156)56-68(4)98(165)145-64-74(155)57-69(27-18-43-136-105(117)118)99(166)147-78(32-23-48-141-110(127)128)87(157)58-70(28-19-44-137-106(119)120)100(167)148-79(33-24-49-142-111(129)130)88(158)59-71(29-20-45-138-107(121)122)101(168)149-80(34-25-50-143-112(131)132)89(159)60-72(30-21-46-139-108(123)124)102(169)150-81(35-26-51-144-113(133)134)90(160)61-73(31-22-47-140-109(125)126)103(170)151-83(97(116)164)66-176-91-63-96(163)154(104(91)171)54-52-135-95(162)38-16-13-17-53-153-85-42-40-75(177(172,173)174)62-77(85)115(7,8)93(153)37-15-12-14-36-92-114(5,6)76-55-67(3)39-41-84(76)152(92)11-2/h13-15,17-18,29-30,32,37,43-44,63,69,71,73-78,83-87,90H,11-12,16,19-28,31,33-36,38-42,45-62,64-68,70H2,1-10H3,(H16-,117,118,119,120,121,122,123,133,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161);12,14-15,36-37,39-42,55,62,68-73,78-83,91H,10-11,13,16-35,38,43-54,56-61,63-66H2,1-9H3,(H46-,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,161,162,164,165,166,167,168,169,170,172,173,174)/p+2/t73-,74-,75-,76-,77-,78+,83+,84+,85+,86+,87+,90-;68-,69+,70+,71+,72+,73+,78-,79-,80-,81-,82+,83-,91?/m01/s1
• InChIKey: NDRLACOUIIPKMM-PIHLXECRSA-P
• XLogP: 8.75
• TPSA: 1783.85 Ų
• H-Bond Donors: 54
• H-Bond Acceptors: 60
• Rotatable Bonds: 175
• Heavy Atoms: 342
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4876.95
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	54
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid?

The IUPAC name of (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid (CID 159751263) is (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid.

What is the SMILES notation for (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid?

The canonical SMILES for (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid is CCC[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](CCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21)CC(=O)CCOCCOC.[H]/N=C(\N)NCCC[C@@H](CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](CCCN/C(N)=N/[H])CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CC)C(=O)N[C@H](CSC1CC(=O)N(CCNC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)C1=O)C(N)=O.

What is the InChIKey of (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid?

The InChIKey is NDRLACOUIIPKMM-PIHLXECRSA-P. The full InChI is InChI=1S/C116H166N10O38S.C115H189N39O20S3/c1-11-25-78(62-71(3)4)118-114(158)90-27-23-57-126(90)99(134)70-164-58-24-28-91(128)83(38-49-104(143)144)119-110(154)74(33-45-100(135)136)65-93(130)85(40-51-106(147)148)121-112(156)76(35-47-102(139)140)67-95(132)87(42-53-108(151)152)123-113(157)77(36-48-103(141)142)68-94(131)86(41-52-107(149)150)122-111(155)75(34-46-101(137)138)66-92(129)84(39-50-105(145)146)120-109(153)73(64-79(127)54-59-163-61-60-162-10)26-20-21-55-117-98(133)31-19-16-22-56-125-89-44-37-80(165(159,160)161)69-82(89)116(8,9)97(125)30-18-15-13-14-17-29-96-115(6,7)81-63-72(5)32-43-88(81)124(96)12-2;1-10-94(161)146-82(65-175-9)86(156)56-68(4)98(165)145-64-74(155)57-69(27-18-43-136-105(117)118)99(166)147-78(32-23-48-141-110(127)128)87(157)58-70(28-19-44-137-106(119)120)100(167)148-79(33-24-49-142-111(129)130)88(158)59-71(29-20-45-138-107(121)122)101(168)149-80(34-25-50-143-112(131)132)89(159)60-72(30-21-46-139-108(123)124)102(169)150-81(35-26-51-144-113(133)134)90(160)61-73(31-22-47-140-109(125)126)103(170)151-83(97(116)164)66-176-91-63-96(163)154(104(91)171)54-52-135-95(162)38-16-13-17-53-153-85-42-40-75(177(172,173)174)62-77(85)115(7,8)93(153)37-15-12-14-36-92-114(5,6)76-55-67(3)39-41-84(76)152(92)11-2/h13-15,17-18,29-30,32,37,43-44,63,69,71,73-78,83-87,90H,11-12,16,19-28,31,33-36,38-42,45-62,64-68,70H2,1-10H3,(H16-,117,118,119,120,121,122,123,133,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161);12,14-15,36-37,39-42,55,62,68-73,78-83,91H,10-11,13,16-35,38,43-54,56-61,63-66H2,1-9H3,(H46-,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,161,162,164,165,166,167,168,169,170,172,173,174)/p+2/t73-,74-,75-,76-,77-,78+,83+,84+,85+,86+,87+,90-;68-,69+,70+,71+,72+,73+,78-,79-,80-,81-,82+,83-,91?/m01/s1.

What are the key properties of (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid?

(2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid has a molecular weight of 4876.95 g/mol, XLogP of 8.75, 175 rotatable bonds, 54 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[2-[3-[(2S)-3-amino-2-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(2S)-2-(3-carbamimidamidopropyl)-5-[[(2R,5R)-2-methyl-6-methylsulfanyl-4-oxo-5-(propanoylamino)hexanoyl]amino]-4-oxopentanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]ethylamino]-6-oxohexyl]-2-[(2E,4E)-5-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid;(4R,7S)-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R)-1-carboxy-7-[2-[(2S)-2-[[(4R)-2-methylheptan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxoheptan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-[[(2S)-2-[4-[6-[(2E)-2-[(2E,4E,6E)-7-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoylamino]butyl]-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-5-oxodecanedioic acid is sourced from PubChem (CID 159751263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).