(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid

C117H207N42O45P3S — CID 155488739

About (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid (PubChem CID 155488739) has the molecular formula C117H207N42O45P3S and a molecular weight of 3047.18 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid
• PubChem CID: 155488739
• Molecular Formula: C117H207N42O45P3S
• Molecular Weight: 3047.18 g/mol
• Exact Mass: 3045.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid
• SMILES: [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCCC/N=C(\O)C(C)SCC/N=C(\O)CC/N=C(\O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)/C(O)=N/C/C(O)=N/C/C(O)=N/[C@H](/C(O)=N/[C@@H](CO)/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](C)/C(O)=N/[C@H](/C(O)=N/[C@@H](CC/C(O)=N/[H])/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](C)C(=O)/N=C(\C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)/C(O)=N/[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C117H207N42O45P3S/c1-57(2)49-75(113(191)192)153-103(182)73(33-35-79(121)165)149-100(179)67(25-13-17-38-118)145-101(180)72(31-23-44-135-116(128)129)150-106(185)77-32-24-47-158(77)111(190)60(5)141-66(28-16-20-41-131-95(174)64(9)208-48-46-130-81(167)37-45-132-110(189)90(171)117(11,12)54-201-207(198,199)204-206(196,197)200-53-78-89(203-205(193,194)195)88(170)112(202-78)159-56-140-87-91(123)138-55-139-92(87)159)96(175)137-50-82(168)136-51-83(169)155-84(61(6)161)107(186)154-76(52-160)105(184)148-68(26-14-18-39-119)99(178)147-70(29-21-42-133-114(124)125)97(176)143-59(4)94(173)156-85(62(7)162)108(187)152-74(34-36-80(122)166)102(181)146-69(27-15-19-40-120)104(183)157-86(63(8)163)109(188)151-71(30-22-43-134-115(126)127)98(177)142-58(3)93(172)144-65(10)164/h55-64,66-78,84-86,88-90,112,141,160-163,170-171H,13-54,118-120H2,1-12H3,(H2,121,165)(H2,122,166)(H,130,167)(H,131,174)(H,132,189)(H,136,168)(H,137,175)(H,142,177)(H,143,176)(H,145,180)(H,146,181)(H,147,178)(H,148,184)(H,149,179)(H,150,185)(H,151,188)(H,152,187)(H,153,182)(H,154,186)(H,155,169)(H,156,173)(H,157,183)(H,191,192)(H,196,197)(H,198,199)(H2,123,138,139)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)(H,144,164,172)(H2,193,194,195)/t58-,59-,60-,61+,62+,63+,64?,66?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,84-,85-,86-,88+,89+,90-,112+/m0/s1
• InChIKey: AMNVEEUPURJKMJ-RFWBOYDYSA-N
• XLogP: 3.08
• TPSA: 1492.30 Ų
• H-Bond Donors: 50
• H-Bond Acceptors: 52
• Rotatable Bonds: 101
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3047.18
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	50
H-Bond Acceptors ≤ 10	52

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid (CID 155488739) is (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid is [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](C)NC(CCCC/N=C(\O)C(C)SCC/N=C(\O)CC/N=C(\O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)/C(O)=N/C/C(O)=N/C/C(O)=N/[C@H](/C(O)=N/[C@@H](CO)/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](C)/C(O)=N/[C@H](/C(O)=N/[C@@H](CC/C(O)=N/[H])/C(O)=N/[C@@H](CCCCN)/C(O)=N/[C@H](/C(O)=N/[C@@H](CCCN/C(N)=N/[H])/C(O)=N/[C@@H](C)C(=O)/N=C(\C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)/C(O)=N/[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid?

The InChIKey is AMNVEEUPURJKMJ-RFWBOYDYSA-N. The full InChI is InChI=1S/C117H207N42O45P3S/c1-57(2)49-75(113(191)192)153-103(182)73(33-35-79(121)165)149-100(179)67(25-13-17-38-118)145-101(180)72(31-23-44-135-116(128)129)150-106(185)77-32-24-47-158(77)111(190)60(5)141-66(28-16-20-41-131-95(174)64(9)208-48-46-130-81(167)37-45-132-110(189)90(171)117(11,12)54-201-207(198,199)204-206(196,197)200-53-78-89(203-205(193,194)195)88(170)112(202-78)159-56-140-87-91(123)138-55-139-92(87)159)96(175)137-50-82(168)136-51-83(169)155-84(61(6)161)107(186)154-76(52-160)105(184)148-68(26-14-18-39-119)99(178)147-70(29-21-42-133-114(124)125)97(176)143-59(4)94(173)156-85(62(7)162)108(187)152-74(34-36-80(122)166)102(181)146-69(27-15-19-40-120)104(183)157-86(63(8)163)109(188)151-71(30-22-43-134-115(126)127)98(177)142-58(3)93(172)144-65(10)164/h55-64,66-78,84-86,88-90,112,141,160-163,170-171H,13-54,118-120H2,1-12H3,(H2,121,165)(H2,122,166)(H,130,167)(H,131,174)(H,132,189)(H,136,168)(H,137,175)(H,142,177)(H,143,176)(H,145,180)(H,146,181)(H,147,178)(H,148,184)(H,149,179)(H,150,185)(H,151,188)(H,152,187)(H,153,182)(H,154,186)(H,155,169)(H,156,173)(H,157,183)(H,191,192)(H,196,197)(H,198,199)(H2,123,138,139)(H4,124,125,133)(H4,126,127,134)(H4,128,129,135)(H,144,164,172)(H2,193,194,195)/t58-,59-,60-,61+,62+,63+,64?,66?,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+,84-,85-,86-,88+,89+,90-,112+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid has a molecular weight of 3047.18 g/mol, XLogP of 3.08, 101 rotatable bonds, 50 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[1-[2-[2-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S,3R)-1-[(2S)-1-[(2S)-6-amino-1-[(2S,3R)-1-[(2S)-5-carbamimidamido-1-hydroxy-1-[(2S)-1-(1-hydroxyethylideneamino)-1-oxopropan-2-yl]iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-carbamimidamido-1-hydroxypentan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1,3-dihydroxypropan-2-yl]imino-1,3-dihydroxybutan-2-yl]imino-2-hydroxyethyl]imino-2-hydroxyethyl]imino-6-[[2-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-1,2-dihydroxy-3,3-dimethylbutylidene]amino]-1-hydroxypropylidene]amino]ethylsulfanyl]-1-hydroxypropylidene]amino]-1-hydroxyhexan-2-yl]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxyhexylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-methylpentanoic acid is sourced from PubChem (CID 155488739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).