[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate

C205H294N28O51 — CID 160612878

About [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate (PubChem CID 160612878) has the molecular formula C205H294N28O51 and a molecular weight of 3966.75 g/mol. Its IUPAC name is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate
• PubChem CID: 160612878
• Molecular Formula: C205H294N28O51
• Molecular Weight: 3966.75 g/mol
• Exact Mass: 3964.13
• IUPAC Name: [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate
• SMILES: CC1CC(=O)N(CCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Nc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)C1=O.CN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Nc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)Cc2ccccc21
• InChI: InChI=1S/C113H160N16O28.C92H134N12O23/c1-66(2)92(82(133)58-70(21-17-48-119-108(114)147)102(143)120-72-34-28-67(29-35-72)64-154-109(148)121-73-36-30-68-32-38-86-110(3,77(68)59-73)43-18-45-112(86,5)106(145)124-107(146)113(6)46-19-44-111(4)78-60-74(132)37-31-69(78)33-39-87(111)113)123-103(144)79(24-15-16-47-117-90(136)65-153-83-27-10-8-9-26-81-95(83)126-127-129(81)104-99(141)98(140)101(85(63-131)155-104)157-105-100(142)97(139)96(138)84(62-130)156-105)122-89(135)42-50-149-52-54-151-56-57-152-55-53-150-51-49-118-88(134)40-41-91(137)128-61-71-20-11-12-22-75(71)93(116-7)94(125-115)76-23-13-14-25-80(76)128;1-55(2)76(99-82(115)66(98-73(108)32-40-121-42-44-123-46-47-124-45-43-122-41-39-103-75(110)48-56(3)83(103)116)17-11-12-37-94-74(109)54-125-69-19-10-8-9-18-67-77(69)101-102-104(67)84-80(113)79(112)78(111)70(52-105)127-84)68(107)49-60(16-13-38-95-87(93)119)81(114)96-61-26-20-57(21-27-61)53-126-88(120)97-62-28-22-58-24-30-71-89(4,64(58)50-62)33-14-35-91(71,6)85(117)100-86(118)92(7)36-15-34-90(5)65-51-63(106)29-23-59(65)25-31-72(90)92/h11-14,20,22-23,25,28-31,34-37,59-60,66,70,79,83-87,92,96-101,104-105,116,125-127,130-132,138-142H,8-10,15-19,21,24,26-27,32-33,38-58,61-65,115H2,1-7H3,(H,117,136)(H,118,134)(H,120,143)(H,121,148)(H,122,135)(H,123,144)(H3,114,119,147)(H,124,145,146);20-23,26-29,50-51,55-56,60,66,69-72,76,78-80,84,101-102,105-106,111-113H,8-19,24-25,30-49,52-54H2,1-7H3,(H,94,109)(H,96,114)(H,97,120)(H,98,108)(H,99,115)(H3,93,95,119)(H,100,117,118)/b94-93-;/t70-,79-,83?,84-,85-,86-,87-,92+,96-,97+,98?,99-,100-,101-,104+,105-,110-,111-,112+,113+;56?,60-,66-,69?,70-,71-,72-,76+,78+,79+,80-,84-,89-,90-,91+,92+/m11/s1
• InChIKey: RFSBNYYCQNORJB-OARQGHAUSA-N
• XLogP: 11.21
• TPSA: 1129.86 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 60
• Rotatable Bonds: 94
• Heavy Atoms: 284
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3966.75
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	60

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The IUPAC name of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate (CID 160612878) is [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate.

What is the SMILES notation for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The canonical SMILES for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate is CC1CC(=O)N(CCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Nc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)C1=O.CN/C1=C(\NN)c2ccccc2N(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)[C@H]2O)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)Nc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)Cc2ccccc21.

What is the InChIKey of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

The InChIKey is RFSBNYYCQNORJB-OARQGHAUSA-N. The full InChI is InChI=1S/C113H160N16O28.C92H134N12O23/c1-66(2)92(82(133)58-70(21-17-48-119-108(114)147)102(143)120-72-34-28-67(29-35-72)64-154-109(148)121-73-36-30-68-32-38-86-110(3,77(68)59-73)43-18-45-112(86,5)106(145)124-107(146)113(6)46-19-44-111(4)78-60-74(132)37-31-69(78)33-39-87(111)113)123-103(144)79(24-15-16-47-117-90(136)65-153-83-27-10-8-9-26-81-95(83)126-127-129(81)104-99(141)98(140)101(85(63-131)155-104)157-105-100(142)97(139)96(138)84(62-130)156-105)122-89(135)42-50-149-52-54-151-56-57-152-55-53-150-51-49-118-88(134)40-41-91(137)128-61-71-20-11-12-22-75(71)93(116-7)94(125-115)76-23-13-14-25-80(76)128;1-55(2)76(99-82(115)66(98-73(108)32-40-121-42-44-123-46-47-124-45-43-122-41-39-103-75(110)48-56(3)83(103)116)17-11-12-37-94-74(109)54-125-69-19-10-8-9-18-67-77(69)101-102-104(67)84-80(113)79(112)78(111)70(52-105)127-84)68(107)49-60(16-13-38-95-87(93)119)81(114)96-61-26-20-57(21-27-61)53-126-88(120)97-62-28-22-58-24-30-71-89(4,64(58)50-62)33-14-35-91(71,6)85(117)100-86(118)92(7)36-15-34-90(5)65-51-63(106)29-23-59(65)25-31-72(90)92/h11-14,20,22-23,25,28-31,34-37,59-60,66,70,79,83-87,92,96-101,104-105,116,125-127,130-132,138-142H,8-10,15-19,21,24,26-27,32-33,38-58,61-65,115H2,1-7H3,(H,117,136)(H,118,134)(H,120,143)(H,121,148)(H,122,135)(H,123,144)(H3,114,119,147)(H,124,145,146);20-23,26-29,50-51,55-56,60,66,69-72,76,78-80,84,101-102,105-106,111-113H,8-19,24-25,30-49,52-54H2,1-7H3,(H,94,109)(H,96,114)(H,97,120)(H,98,108)(H,99,115)(H3,93,95,119)(H,100,117,118)/b94-93-;/t70-,79-,83?,84-,85-,86-,87-,92+,96-,97+,98?,99-,100-,101-,104+,105-,110-,111-,112+,113+;56?,60-,66-,69?,70-,71-,72-,76+,78+,79+,80-,84-,89-,90-,91+,92+/m11/s1.

What are the key properties of [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate?

[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate has a molecular weight of 3966.75 g/mol, XLogP of 11.21, 94 rotatable bonds, 37 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-6-[[2-[[1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]-2-[3-[2-[2-[2-[2-[[4-[(11Z)-12-hydrazinyl-11-(methylamino)-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]hexanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]carbamate is sourced from PubChem (CID 160612878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).