(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

C240H363N51O62S4+2 — CID 172952460

About (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid

(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (PubChem CID 172952460) has the molecular formula C240H363N51O62S4+2 and a molecular weight of 5083.11 g/mol. Its IUPAC name is (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• PubChem CID: 172952460
• Molecular Formula: C240H363N51O62S4+2
• Molecular Weight: 5083.11 g/mol
• Exact Mass: 5079.57
• IUPAC Name: (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid
• SMILES: CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(/C(C)=N/OCCNC(=O)OCCOC)cc1)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)COCCNC(=O)C(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(CCC(=O)O)CC(=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.[H]/N=C(\N)NCCC[C@@H](CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(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/C125H173N13O42S.C115H188N38O20S3/c1-12-126-121(170)94(64-75(3)4)134-122(171)97-25-22-58-138(97)106(146)74-177-59-23-26-98(140)93(66-78-30-32-79(33-31-78)77(6)135-180-61-56-128-123(172)179-63-62-176-11)133-120(169)84(38-50-111(155)156)71-102(144)92(43-54-115(163)164)132-118(167)82(36-48-109(151)152)69-99(141)89(40-51-112(157)158)129-105(145)73-178-60-55-127-116(165)81(35-47-108(149)150)68-100(142)90(41-52-113(159)160)131-119(168)83(37-49-110(153)154)70-101(143)91(42-53-114(161)162)130-117(166)80(34-46-107(147)148)67-85(139)24-18-17-21-57-137-96-45-39-86(181(173,174)175)72-88(96)125(9,10)104(137)28-20-16-14-15-19-27-103-124(7,8)87-65-76(5)29-44-95(87)136(103)13-2;1-10-151-84-40-38-67(2)56-77(84)114(5,6)93(151)35-13-11-14-36-94-115(7,8)78-63-76(176(171,172)173)39-41-85(78)152(94)54-16-12-15-37-95(161)135-53-55-153-97(163)64-92(104(153)170)175-66-74(98(116)164)62-91(160)83(34-25-52-144-113(133)134)150-102(168)73(29-20-47-139-108(123)124)61-90(159)82(33-24-51-143-112(131)132)149-101(167)72(28-19-46-138-107(121)122)60-89(158)81(32-23-50-142-111(129)130)148-100(166)71(27-18-45-137-106(119)120)59-88(157)80(31-22-49-141-110(127)128)147-99(165)70(26-17-44-136-105(117)118)58-87(156)79(30-21-48-140-109(125)126)146-96(162)43-42-86(155)69(4)145-103(169)75(65-174-9)57-68(3)154/h14-16,19-20,27-33,39,44-45,65,72,75,80-84,89-94,97H,12-13,17-18,21-26,34-38,40-43,46-64,66-71,73-74H2,1-11H3,(H18-,126,127,128,129,130,131,132,133,134,145,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175);11,13-14,35-36,38-41,56,63,69-75,79-83,92H,10,12,15-34,37,42-55,57-62,64-66H2,1-9H3,(H45-,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,161,162,164,165,166,167,168,169,171,172,173)/p+2/b135-77+;/t80?,81?,82-,83-,84-,89+,90+,91+,92+,93-,94-,97-;69-,70-,71-,72-,73-,74+,75-,79+,80+,81+,82+,83+,92?/m00/s1
• InChIKey: KLDYDZOHNCWFJP-NWNXWVEBSA-P
• XLogP: 8.08
• TPSA: 1860.84 Ų
• H-Bond Donors: 55
• H-Bond Acceptors: 65
• Rotatable Bonds: 179
• Heavy Atoms: 357
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5083.11
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	55
H-Bond Acceptors ≤ 10	65

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The IUPAC name of (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid (CID 172952460) is (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-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)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The canonical SMILES for (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)COCCCC(=O)[C@H](Cc1ccc(/C(C)=N/OCCNC(=O)OCCOC)cc1)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)COCCNC(=O)C(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(CCC(=O)O)CC(=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.[H]/N=C(\N)NCCC[C@@H](CC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)CCC(=O)[C@H](C)NC(=O)[C@H](CSC)CC(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)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

The InChIKey is KLDYDZOHNCWFJP-NWNXWVEBSA-P. The full InChI is InChI=1S/C125H173N13O42S.C115H188N38O20S3/c1-12-126-121(170)94(64-75(3)4)134-122(171)97-25-22-58-138(97)106(146)74-177-59-23-26-98(140)93(66-78-30-32-79(33-31-78)77(6)135-180-61-56-128-123(172)179-63-62-176-11)133-120(169)84(38-50-111(155)156)71-102(144)92(43-54-115(163)164)132-118(167)82(36-48-109(151)152)69-99(141)89(40-51-112(157)158)129-105(145)73-178-60-55-127-116(165)81(35-47-108(149)150)68-100(142)90(41-52-113(159)160)131-119(168)83(37-49-110(153)154)70-101(143)91(42-53-114(161)162)130-117(166)80(34-46-107(147)148)67-85(139)24-18-17-21-57-137-96-45-39-86(181(173,174)175)72-88(96)125(9,10)104(137)28-20-16-14-15-19-27-103-124(7,8)87-65-76(5)29-44-95(87)136(103)13-2;1-10-151-84-40-38-67(2)56-77(84)114(5,6)93(151)35-13-11-14-36-94-115(7,8)78-63-76(176(171,172)173)39-41-85(78)152(94)54-16-12-15-37-95(161)135-53-55-153-97(163)64-92(104(153)170)175-66-74(98(116)164)62-91(160)83(34-25-52-144-113(133)134)150-102(168)73(29-20-47-139-108(123)124)61-90(159)82(33-24-51-143-112(131)132)149-101(167)72(28-19-46-138-107(121)122)60-89(158)81(32-23-50-142-111(129)130)148-100(166)71(27-18-45-137-106(119)120)59-88(157)80(31-22-49-141-110(127)128)147-99(165)70(26-17-44-136-105(117)118)58-87(156)79(30-21-48-140-109(125)126)146-96(162)43-42-86(155)69(4)145-103(169)75(65-174-9)57-68(3)154/h14-16,19-20,27-33,39,44-45,65,72,75,80-84,89-94,97H,12-13,17-18,21-26,34-38,40-43,46-64,66-71,73-74H2,1-11H3,(H18-,126,127,128,129,130,131,132,133,134,145,147,148,149,150,151,152,153,154,155,156,157,158,159,160,161,162,163,164,165,166,167,168,169,170,171,172,173,174,175);11,13-14,35-36,38-41,56,63,69-75,79-83,92H,10,12,15-34,37,42-55,57-62,64-66H2,1-9H3,(H45-,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,161,162,164,165,166,167,168,169,171,172,173)/p+2/b135-77+;/t80?,81?,82-,83-,84-,89+,90+,91+,92+,93-,94-,97-;69-,70-,71-,72-,73-,74+,75-,79+,80+,81+,82+,83+,92?/m00/s1.

What are the key properties of (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid?

(2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid has a molecular weight of 5083.11 g/mol, XLogP of 8.08, 179 rotatable bonds, 55 hydrogen bond donors, and 65 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[2-[3-[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-5-[[(2S,5R)-8-carbamimidamido-2-(3-carbamimidamidopropyl)-5-[[(5S)-5-[[(2R)-2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]-4-oxohexanoyl]amino]-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-2-(3-carbamimidamidopropyl)-4-oxooctanoyl]amino]-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-[[2-[2-[[(2S,5R)-7-carboxy-5-[[(2S,5R)-7-carboxy-2-(2-carboxyethyl)-5-[[(2S)-2-(2-carboxyethyl)-9-[(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]-4-oxononanoyl]amino]-4-oxoheptanoyl]amino]-2-(2-carboxyethyl)-4-oxoheptanoyl]amino]ethoxy]acetyl]amino]-7-[[(3R,6S)-1,8-dicarboxy-6-[[(2S)-6-[2-[(2S)-2-[[(2S)-1-(ethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-[4-[(E)-N-[2-(2-methoxyethoxycarbonylamino)ethoxy]-C-methylcarbonimidoyl]phenyl]-3-oxohexan-2-yl]carbamoyl]-4-oxooctan-3-yl]carbamoyl]-5-oxodecanedioic acid is sourced from PubChem (CID 172952460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).