2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate

C257H326N30O50S2 — CID 161454383

About 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate

2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate (PubChem CID 161454383) has the molecular formula C257H326N30O50S2 and a molecular weight of 4699.73 g/mol. Its IUPAC name is 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate
• PubChem CID: 161454383
• Molecular Formula: C257H326N30O50S2
• Molecular Weight: 4699.73 g/mol
• Exact Mass: 4696.33
• IUPAC Name: 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate
• SMILES: CCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)COCCOCCCC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C(C)(C)c3cc(C)ccc32)Cc2c[nH]cn2)Cc2ccc(O)cc2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)C1)C(C)C)C(N)=O.CCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)CNC(=O)[C@@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCCC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4c(S(=O)(=O)[O-])cc(C)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(C)cc21)Cc1c[nH]cn1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)C(C)O)C(C)C)C(N)=O
• InChI: InChI=1S/C131H163N15O25S.C126H163N15O25S/c1-14-79(7)99(123(134)160)70-112(156)121(76(3)4)142-127(164)88(69-117(133)158)68-109(153)103(47-50-116(132)157)140-128(165)108-30-24-52-146(108)129(166)122(81(9)147)143-126(163)85(60-82-33-39-92(149)40-34-82)64-95(152)73-137-124(161)86(61-83-35-41-93(150)42-36-83)66-111(155)105(65-89-71-136-102-29-22-21-28-97(89)102)141-125(162)87(63-90-72-135-75-138-90)67-110(154)104(62-84-37-43-94(151)44-38-84)139-118(159)74-171-55-54-170-53-25-27-91(148)26-18-17-23-51-145-107-48-45-96-80(8)56-77(5)57-100(96)119(107)131(12,13)115(145)32-20-16-19-31-114-130(10,11)120-101-58-78(6)59-113(172(167,168)169)98(101)46-49-106(120)144(114)15-2;1-12-78(6)95(118(128)155)71-110(151)116(76(3)4)137-119(156)83-41-53-114(153)130-54-22-21-30-99(107(148)67-85(62-81-37-44-91(145)45-38-81)122(159)138-117(79(7)142)124(161)141-56-24-31-105(141)123(160)135-100(106(147)66-83)49-52-113(127)152)134-120(157)84(61-80-35-42-90(144)43-36-80)68-109(150)102(65-87-72-131-98-29-20-19-28-94(87)98)136-121(158)86(64-88-73-129-75-132-88)69-108(149)101(63-82-39-46-92(146)47-40-82)133-115(154)74-166-59-58-165-57-25-27-89(143)26-16-15-23-55-140-104-50-34-77(5)60-96(104)125(8,9)112(140)33-18-14-17-32-111-126(10,11)97-70-93(167(162,163)164)48-51-103(97)139(111)13-2/h16,19-22,28-29,31-46,48-49,56-59,71-72,75-76,79,81,85-88,99,103-105,108,121-122,136,147H,14-15,17-18,23-27,30,47,50-55,60-70,73-74H2,1-13H3,(H16-,132,133,134,135,137,138,139,140,141,142,143,149,150,151,157,158,159,160,161,162,163,164,165,167,168,169);14,17-20,28-29,32-40,42-48,50-51,60,70,72-73,75-76,78-79,83-86,95,99-102,105,116-117,131,142H,12-13,15-16,21-27,30-31,41,49,52-59,61-69,71,74H2,1-11H3,(H15-,127,128,129,130,132,133,134,135,136,137,138,144,145,146,152,153,154,155,156,157,158,159,160,162,163,164)/t79?,81?,85-,86-,87-,88+,99+,103+,104+,105+,108+,121+,122+;78?,79?,83-,84-,85-,86-,95+,99+,100+,101+,102+,105+,116+,117+/m11/s1
• InChIKey: WAYOAGDBEQYASW-ULFDZAGRSA-N
• XLogP: 23.87
• TPSA: 1253.81 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 54
• Rotatable Bonds: 121
• Heavy Atoms: 339
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4699.73
LogP ≤ 5	23.87
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	54

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate?

The IUPAC name of 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate (CID 161454383) is 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate.

What is the SMILES notation for 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate?

The canonical SMILES for 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate is CCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)COCCOCCCC(=O)CCCCCN2/C(=C/C=C/C=C/C3=[N+](CC)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C(C)(C)c3cc(C)ccc32)Cc2c[nH]cn2)Cc2ccc(O)cc2)C(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)C1)C(C)C)C(N)=O.CCC(C)[C@H](CC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)CC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](CC(=O)CNC(=O)[C@@H](CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COCCOCCCC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4c(S(=O)(=O)[O-])cc(C)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(C)cc21)Cc1c[nH]cn1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)C(C)O)C(C)C)C(N)=O.

What is the InChIKey of 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate?

The InChIKey is WAYOAGDBEQYASW-ULFDZAGRSA-N. The full InChI is InChI=1S/C131H163N15O25S.C126H163N15O25S/c1-14-79(7)99(123(134)160)70-112(156)121(76(3)4)142-127(164)88(69-117(133)158)68-109(153)103(47-50-116(132)157)140-128(165)108-30-24-52-146(108)129(166)122(81(9)147)143-126(163)85(60-82-33-39-92(149)40-34-82)64-95(152)73-137-124(161)86(61-83-35-41-93(150)42-36-83)66-111(155)105(65-89-71-136-102-29-22-21-28-97(89)102)141-125(162)87(63-90-72-135-75-138-90)67-110(154)104(62-84-37-43-94(151)44-38-84)139-118(159)74-171-55-54-170-53-25-27-91(148)26-18-17-23-51-145-107-48-45-96-80(8)56-77(5)57-100(96)119(107)131(12,13)115(145)32-20-16-19-31-114-130(10,11)120-101-58-78(6)59-113(172(167,168)169)98(101)46-49-106(120)144(114)15-2;1-12-78(6)95(118(128)155)71-110(151)116(76(3)4)137-119(156)83-41-53-114(153)130-54-22-21-30-99(107(148)67-85(62-81-37-44-91(145)45-38-81)122(159)138-117(79(7)142)124(161)141-56-24-31-105(141)123(160)135-100(106(147)66-83)49-52-113(127)152)134-120(157)84(61-80-35-42-90(144)43-36-80)68-109(150)102(65-87-72-131-98-29-20-19-28-94(87)98)136-121(158)86(64-88-73-129-75-132-88)69-108(149)101(63-82-39-46-92(146)47-40-82)133-115(154)74-166-59-58-165-57-25-27-89(143)26-16-15-23-55-140-104-50-34-77(5)60-96(104)125(8,9)112(140)33-18-14-17-32-111-126(10,11)97-70-93(167(162,163)164)48-51-103(97)139(111)13-2/h16,19-22,28-29,31-46,48-49,56-59,71-72,75-76,79,81,85-88,99,103-105,108,121-122,136,147H,14-15,17-18,23-27,30,47,50-55,60-70,73-74H2,1-13H3,(H16-,132,133,134,135,137,138,139,140,141,142,143,149,150,151,157,158,159,160,161,162,163,164,165,167,168,169);14,17-20,28-29,32-40,42-48,50-51,60,70,72-73,75-76,78-79,83-86,95,99-102,105,116-117,131,142H,12-13,15-16,21-27,30-31,41,49,52-59,61-69,71,74H2,1-11H3,(H15-,127,128,129,130,132,133,134,135,136,137,138,144,145,146,152,153,154,155,156,157,158,159,160,162,163,164)/t79?,81?,85-,86-,87-,88+,99+,103+,104+,105+,108+,121+,122+;78?,79?,83-,84-,85-,86-,95+,99+,100+,101+,102+,105+,116+,117+/m11/s1.

What are the key properties of 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate?

2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate has a molecular weight of 4699.73 g/mol, XLogP of 23.87, 121 rotatable bonds, 30 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E)-5-[1-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(3S,6R,9S,18R,21S,24S)-21-(3-amino-3-oxopropyl)-18-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-3-(1-hydroxyethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,15,20,23-hexaoxo-1,4,14,22-tetrazabicyclo[22.3.0]heptacosan-9-yl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-3,3,5-trimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate;2-[(1E,3E,5E)-5-[3-[9-[2-[2-[[(2S,5R)-6-[[(2S,5R)-6-[[(4R)-5-[[(2S)-1-[(2S)-2-[[(4S,7S)-1,9-diamino-7-[[(3S,6S)-6-carbamoyl-2,7-dimethyl-4-oxononan-3-yl]carbamoyl]-1,5,9-trioxononan-4-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(4-hydroxyphenyl)methyl]-2,5-dioxopentyl]amino]-5-[(4-hydroxyphenyl)methyl]-1-(1H-indol-3-yl)-3,6-dioxohexan-2-yl]amino]-1-(4-hydroxyphenyl)-5-(1H-imidazol-4-ylmethyl)-3,6-dioxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]-6-oxononyl]-1,1,6,8-tetramethylbenzo[e]indol-2-ylidene]penta-1,3-dienyl]-3-ethyl-1,1,8-trimethylbenzo[e]indol-3-ium-6-sulfonate is sourced from PubChem (CID 161454383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).