(4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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

C237H357N47O65S4+2 — CID 162185212

About (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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 (PubChem CID 162185212) has the molecular formula C237H357N47O65S4+2 and a molecular weight of 5033.00 g/mol. Its IUPAC name is (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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.

Molecular Properties

• Compound Name: (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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
• PubChem CID: 162185212
• Molecular Formula: C237H357N47O65S4+2
• Molecular Weight: 5033.00 g/mol
• Exact Mass: 5029.49
• IUPAC Name: (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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
• SMILES: CC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCC[C@@H](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](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(C)=O)C(=O)CCCOCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[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/C127H176N12O46S.C110H179N35O19S3/c1-11-137-93-44-30-73(4)63-83(93)126(7,8)103(137)27-16-13-12-14-17-28-104-127(9,10)84-70-82(186(182,183)184)37-45-94(84)138(104)59-21-15-18-29-105(149)128-58-20-19-24-85(96(142)26-23-61-185-71-106(150)139-60-22-25-95(139)125(181)136-92(74(5)140)62-72(2)3)130-119(175)77(32-47-108(153)154)65-98(144)87(39-53-114(165)166)132-121(177)79(34-49-110(157)158)67-100(146)89(41-55-116(169)170)134-123(179)81(36-51-112(161)162)69-102(148)91(43-57-118(173)174)135-124(180)80(35-50-111(159)160)68-101(147)90(42-56-117(171)172)133-122(178)78(33-48-109(155)156)66-99(145)88(40-54-115(167)168)131-120(176)76(31-46-107(151)152)64-97(143)86(129-75(6)141)38-52-113(163)164;1-10-26-92(153)138-80(64-165-9)83(147)54-66(4)95(156)137-62-72(146)55-67(27-18-42-129-101(112)113)96(157)139-76(31-22-46-133-105(120)121)84(148)56-68(28-19-43-130-102(114)115)97(158)140-77(32-23-47-134-106(122)123)85(149)57-69(29-20-44-131-103(116)117)98(159)141-78(33-24-48-135-107(124)125)86(150)58-70(30-21-45-132-104(118)119)99(160)142-79(34-25-49-136-108(126)127)87(151)59-71(94(111)155)63-166-88-61-93(154)145(100(88)161)52-50-128-91(152)37-16-13-17-51-144-82-41-39-73(167(162,163)164)60-75(82)110(7,8)90(144)36-15-12-14-35-89-109(5,6)74-53-65(3)38-40-81(74)143(89)11-2/h12-14,16-17,27-28,30,37,44-45,63,70,72,76-81,85-92,95H,11,15,18-26,29,31-36,38-43,46-62,64-69,71H2,1-10H3,(H21-,128,129,130,131,132,133,134,135,136,141,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184);12,14-15,35-36,38-41,53,60,66-71,76-80,88H,10-11,13,16-34,37,42-52,54-59,61-64H2,1-9H3,(H41-,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,152,153,155,156,157,158,159,160,162,163,164)/p+2/t76-,77-,78-,79-,80-,81-,85+,86+,87+,88+,89+,90+,91+,92-,95-;66-,67+,68+,69+,70+,71-,76-,77-,78-,79-,80+,88?/m01/s1
• InChIKey: ZPOKCTDIIUPFDM-XSESEUBGSA-P
• XLogP: 8.29
• TPSA: 1878.63 Ų
• H-Bond Donors: 55
• H-Bond Acceptors: 63
• Rotatable Bonds: 179
• Heavy Atoms: 353
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5033.00
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	55
H-Bond Acceptors ≤ 10	63

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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?

The IUPAC name of (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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 (CID 162185212) is (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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.

What is the SMILES notation for (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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?

The canonical SMILES for (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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 is CC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)NCCCC[C@@H](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](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(C)=O)C(=O)CCCOCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(C)=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(=O)[C@H](C)CC(=O)[C@H](CSC)NC(=O)CCC)C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[C@H](CCCN/C(N)=N/[H])C(=O)N[C@H](CCCN/C(N)=N/[H])C(=O)C[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 (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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?

The InChIKey is ZPOKCTDIIUPFDM-XSESEUBGSA-P. The full InChI is InChI=1S/C127H176N12O46S.C110H179N35O19S3/c1-11-137-93-44-30-73(4)63-83(93)126(7,8)103(137)27-16-13-12-14-17-28-104-127(9,10)84-70-82(186(182,183)184)37-45-94(84)138(104)59-21-15-18-29-105(149)128-58-20-19-24-85(96(142)26-23-61-185-71-106(150)139-60-22-25-95(139)125(181)136-92(74(5)140)62-72(2)3)130-119(175)77(32-47-108(153)154)65-98(144)87(39-53-114(165)166)132-121(177)79(34-49-110(157)158)67-100(146)89(41-55-116(169)170)134-123(179)81(36-51-112(161)162)69-102(148)91(43-57-118(173)174)135-124(180)80(35-50-111(159)160)68-101(147)90(42-56-117(171)172)133-122(178)78(33-48-109(155)156)66-99(145)88(40-54-115(167)168)131-120(176)76(31-46-107(151)152)64-97(143)86(129-75(6)141)38-52-113(163)164;1-10-26-92(153)138-80(64-165-9)83(147)54-66(4)95(156)137-62-72(146)55-67(27-18-42-129-101(112)113)96(157)139-76(31-22-46-133-105(120)121)84(148)56-68(28-19-43-130-102(114)115)97(158)140-77(32-23-47-134-106(122)123)85(149)57-69(29-20-44-131-103(116)117)98(159)141-78(33-24-48-135-107(124)125)86(150)58-70(30-21-45-132-104(118)119)99(160)142-79(34-25-49-136-108(126)127)87(151)59-71(94(111)155)63-166-88-61-93(154)145(100(88)161)52-50-128-91(152)37-16-13-17-51-144-82-41-39-73(167(162,163)164)60-75(82)110(7,8)90(144)36-15-12-14-35-89-109(5,6)74-53-65(3)38-40-81(74)143(89)11-2/h12-14,16-17,27-28,30,37,44-45,63,70,72,76-81,85-92,95H,11,15,18-26,29,31-36,38-43,46-62,64-69,71H2,1-10H3,(H21-,128,129,130,131,132,133,134,135,136,141,149,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175,176,177,178,179,180,181,182,183,184);12,14-15,35-36,38-41,53,60,66-71,76-80,88H,10-11,13,16-34,37,42-52,54-59,61-64H2,1-9H3,(H41-,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,152,153,155,156,157,158,159,160,162,163,164)/p+2/t76-,77-,78-,79-,80-,81-,85+,86+,87+,88+,89+,90+,91+,92-,95-;66-,67+,68+,69+,70+,71-,76-,77-,78-,79-,80+,88?/m01/s1.

What are the key properties of (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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 has a molecular weight of 5033.00 g/mol, XLogP of 8.29, 179 rotatable bonds, 55 hydrogen bond donors, and 63 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S)-4-acetamido-7-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(3R,6S)-1,8-dicarboxy-6-[[(5R)-9-[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]-1-[2-[(2S)-2-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-4-oxononan-5-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid;(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-[[(2R,5R)-5-(butanoylamino)-2-methyl-6-methylsulfanyl-4-oxohexanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxopentanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-8-carbamimidamido-2-carbamoyl-4-oxooctyl]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 is sourced from PubChem (CID 162185212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).