(2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

C210H318N44O47S4+2 — CID 172959815

About (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-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-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 172959815) has the molecular formula C210H318N44O47S4+2 and a molecular weight of 4339.38 g/mol. Its IUPAC name is (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• PubChem CID: 172959815
• Molecular Formula: C210H318N44O47S4+2
• Molecular Weight: 4339.38 g/mol
• Exact Mass: 4336.27
• IUPAC Name: (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• SMILES: CC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)NCCO/N=C(\C)c3ccc(C[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)CCOCCOC)C(=O)CCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)CCC(=O)N[C@@H](CSC)C(=O)CC(C)C)cc3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(C)=O)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/C110H154N10O30S2.C100H162N34O17S2/c1-14-118-87-41-30-71(6)61-80(87)109(8,9)95(118)27-19-16-15-17-20-28-96-110(10,11)81-66-79(152(144,145)146)38-42-88(81)119(96)52-22-18-21-29-97(127)111-51-56-150-117-72(7)74-33-31-73(32-34-74)62-85(90(122)26-24-54-149-67-99(129)120-53-23-25-89(120)108(143)116-84(59-69(2)3)91(123)43-44-98(128)112-86(68-151-13)92(124)60-70(4)5)115-107(142)77(37-47-102(134)135)65-94(126)83(40-49-104(138)139)114-106(141)76(36-46-101(132)133)64-93(125)82(39-48-103(136)137)113-105(140)75(35-45-100(130)131)63-78(121)50-55-148-58-57-147-12;1-8-132-74-36-34-59(2)49-68(74)99(4,5)81(132)31-11-9-12-32-82-100(6,7)69-55-67(153(149,150)151)35-37-75(69)133(82)47-14-10-13-33-83(141)118-46-48-134-84(142)56-80(90(134)148)152-58-65(85(101)143)54-79(140)73(30-22-45-126-98(116)117)131-89(147)64(26-18-41-122-94(108)109)53-78(139)72(29-21-44-125-97(114)115)130-88(146)63(25-17-40-121-93(106)107)52-77(138)71(28-20-43-124-96(112)113)129-87(145)62(24-16-39-120-92(104)105)51-76(137)70(27-19-42-123-95(110)111)128-86(144)61(23-15-38-119-91(102)103)50-66(136)57-127-60(3)135/h15-17,19-20,27-28,30-34,38,41-42,61,66,69-70,75-77,82-86,89H,14,18,21-26,29,35-37,39-40,43-60,62-65,67-68H2,1-13H3,(H11-,111,112,113,114,115,116,127,128,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146);9,11-12,31-32,34-37,49,55,61-65,70-73,80H,8,10,13-30,33,38-48,50-54,56-58H2,1-7H3,(H40-,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,135,141,143,144,145,146,147,149,150,151)/p+2/b117-72+;/t75-,76-,77-,82+,83+,84-,85-,86-,89-;61-,62-,63-,64-,65+,70+,71+,72+,73+,80?/m00/s1
• InChIKey: RUMANKAGTHOCLK-RDDHTSFWSA-P
• XLogP: 10.42
• TPSA: 1489.97 Ų
• H-Bond Donors: 44
• H-Bond Acceptors: 53
• Rotatable Bonds: 149
• Heavy Atoms: 305
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4339.38
LogP ≤ 5	10.42
H-Bond Donors ≤ 5	44
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The IUPAC name of (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 172959815) is (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

What is the SMILES notation for (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The canonical SMILES for (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is CC[N+]1=C(/C=C/C=C/C=C/C=C2/N(CCCCCC(=O)NCCO/N=C(\C)c3ccc(C[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)CCOCCOC)C(=O)CCCOCC(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)CCC(=O)N[C@@H](CSC)C(=O)CC(C)C)cc3)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(C)ccc21.[H]/N=C(\N)NCCC[C@@H](CC(=O)CNC(C)=O)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 (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The InChIKey is RUMANKAGTHOCLK-RDDHTSFWSA-P. The full InChI is InChI=1S/C110H154N10O30S2.C100H162N34O17S2/c1-14-118-87-41-30-71(6)61-80(87)109(8,9)95(118)27-19-16-15-17-20-28-96-110(10,11)81-66-79(152(144,145)146)38-42-88(81)119(96)52-22-18-21-29-97(127)111-51-56-150-117-72(7)74-33-31-73(32-34-74)62-85(90(122)26-24-54-149-67-99(129)120-53-23-25-89(120)108(143)116-84(59-69(2)3)91(123)43-44-98(128)112-86(68-151-13)92(124)60-70(4)5)115-107(142)77(37-47-102(134)135)65-94(126)83(40-49-104(138)139)114-106(141)76(36-46-101(132)133)64-93(125)82(39-48-103(136)137)113-105(140)75(35-45-100(130)131)63-78(121)50-55-148-58-57-147-12;1-8-132-74-36-34-59(2)49-68(74)99(4,5)81(132)31-11-9-12-32-82-100(6,7)69-55-67(153(149,150)151)35-37-75(69)133(82)47-14-10-13-33-83(141)118-46-48-134-84(142)56-80(90(134)148)152-58-65(85(101)143)54-79(140)73(30-22-45-126-98(116)117)131-89(147)64(26-18-41-122-94(108)109)53-78(139)72(29-21-44-125-97(114)115)130-88(146)63(25-17-40-121-93(106)107)52-77(138)71(28-20-43-124-96(112)113)129-87(145)62(24-16-39-120-92(104)105)51-76(137)70(27-19-42-123-95(110)111)128-86(144)61(23-15-38-119-91(102)103)50-66(136)57-127-60(3)135/h15-17,19-20,27-28,30-34,38,41-42,61,66,69-70,75-77,82-86,89H,14,18,21-26,29,35-37,39-40,43-60,62-65,67-68H2,1-13H3,(H11-,111,112,113,114,115,116,127,128,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146);9,11-12,31-32,34-37,49,55,61-65,70-73,80H,8,10,13-30,33,38-48,50-54,56-58H2,1-7H3,(H40-,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,135,141,143,144,145,146,147,149,150,151)/p+2/b117-72+;/t75-,76-,77-,82+,83+,84-,85-,86-,89-;61-,62-,63-,64-,65+,70+,71+,72+,73+,80?/m00/s1.

What are the key properties of (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-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-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid has a molecular weight of 4339.38 g/mol, XLogP of 10.42, 149 rotatable bonds, 44 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[2-[3-[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S,5R)-5-[[(2S)-5-acetamido-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-[[(2S)-2-(2-carboxyethyl)-6-(2-methoxyethoxy)-4-oxohexanoyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-1-[4-[(E)-N-[2-[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]ethoxy]-C-methylcarbonimidoyl]phenyl]-6-[2-[(2S)-2-[[(4S)-2-methyl-8-[[(2R)-5-methyl-1-methylsulfanyl-3-oxohexan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 172959815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).