(2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

C135H230N30O57 — CID 155546032

About (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide

(2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (PubChem CID 155546032) has the molecular formula C135H230N30O57 and a molecular weight of 3185.48 g/mol. Its IUPAC name is (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• PubChem CID: 155546032
• Molecular Formula: C135H230N30O57
• Molecular Weight: 3185.48 g/mol
• Exact Mass: 3183.60
• IUPAC Name: (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)C2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)CC)[C@@H](C)CC
• InChI: InChI=1S/C135H230N30O57/c1-19-55(8)86(121(204)153-69(36-38-81(137)178)126(209)164-42-26-32-72(164)118(201)160-90(61(14)174)124(207)151-67(30-24-40-144-135(141)142)115(198)156-85(54(6)7)111(138)194)158-117(200)71-31-25-41-163(71)84(181)46-146-114(197)70(44-53(4)5)154-125(208)91(62(15)211-132-109(103(190)97(184)76(49-168)215-132)221-128-93(148-64(17)175)99(186)107(78(51-170)217-128)219-130-105(192)101(188)95(182)74(47-166)213-130)161-119(202)73-33-27-43-165(73)127(210)92(63(16)212-133-110(104(191)98(185)77(50-169)216-133)222-129-94(149-65(18)176)100(187)108(79(52-171)218-129)220-131-106(193)102(189)96(183)75(48-167)214-131)162-116(199)68(35-37-80(136)177)152-120(203)87(56(9)20-2)159-122(205)88(57(10)21-3)157-112(195)59(12)147-83(180)45-145-113(196)66(29-23-39-143-134(139)140)150-123(206)89(60(13)173)155-82(179)34-22-28-58(11)172/h53-57,59-63,66-79,85-110,128-133,166-171,173-174,182-193H,19-52H2,1-18H3,(H2,136,177)(H2,137,178)(H2,138,194)(H,145,196)(H,146,197)(H,147,180)(H,148,175)(H,149,176)(H,150,206)(H,151,207)(H,152,203)(H,153,204)(H,154,208)(H,155,179)(H,156,198)(H,157,195)(H,158,200)(H,159,205)(H,160,201)(H,161,202)(H,162,199)(H4,139,140,143)(H4,141,142,144)/t55-,56-,57-,59-,60+,61+,62+,63+,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95-,96-,97+,98+,99+,100+,101-,102-,103-,104-,105?,106+,107+,108+,109-,110-,128-,129-,130-,131-,132-,133-/m0/s1
• InChIKey: GMBBRGCLFFGJGE-OFMBPCRLSA-N
• XLogP: -22.10
• TPSA: 1370.23 Ų
• H-Bond Donors: 47
• H-Bond Acceptors: 59
• Rotatable Bonds: 86
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3185.48
LogP ≤ 5	-22.10
H-Bond Donors ≤ 5	47
H-Bond Acceptors ≤ 10	59

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The IUPAC name of (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide (CID 155546032) is (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)CCCC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)C2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)CC)[C@@H](C)CC.

What is the InChIKey of (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

The InChIKey is GMBBRGCLFFGJGE-OFMBPCRLSA-N. The full InChI is InChI=1S/C135H230N30O57/c1-19-55(8)86(121(204)153-69(36-38-81(137)178)126(209)164-42-26-32-72(164)118(201)160-90(61(14)174)124(207)151-67(30-24-40-144-135(141)142)115(198)156-85(54(6)7)111(138)194)158-117(200)71-31-25-41-163(71)84(181)46-146-114(197)70(44-53(4)5)154-125(208)91(62(15)211-132-109(103(190)97(184)76(49-168)215-132)221-128-93(148-64(17)175)99(186)107(78(51-170)217-128)219-130-105(192)101(188)95(182)74(47-166)213-130)161-119(202)73-33-27-43-165(73)127(210)92(63(16)212-133-110(104(191)98(185)77(50-169)216-133)222-129-94(149-65(18)176)100(187)108(79(52-171)218-129)220-131-106(193)102(189)96(183)75(48-167)214-131)162-116(199)68(35-37-80(136)177)152-120(203)87(56(9)20-2)159-122(205)88(57(10)21-3)157-112(195)59(12)147-83(180)45-145-113(196)66(29-23-39-143-134(139)140)150-123(206)89(60(13)173)155-82(179)34-22-28-58(11)172/h53-57,59-63,66-79,85-110,128-133,166-171,173-174,182-193H,19-52H2,1-18H3,(H2,136,177)(H2,137,178)(H2,138,194)(H,145,196)(H,146,197)(H,147,180)(H,148,175)(H,149,176)(H,150,206)(H,151,207)(H,152,203)(H,153,204)(H,154,208)(H,155,179)(H,156,198)(H,157,195)(H,158,200)(H,159,205)(H,160,201)(H,161,202)(H,162,199)(H4,139,140,143)(H4,141,142,144)/t55-,56-,57-,59-,60+,61+,62+,63+,66-,67-,68-,69-,70-,71-,72-,73-,74+,75+,76+,77+,78+,79+,85-,86-,87-,88-,89-,90-,91-,92-,93+,94+,95-,96-,97+,98+,99+,100+,101-,102-,103-,104-,105?,106+,107+,108+,109-,110-,128-,129-,130-,131-,132-,133-/m0/s1.

What are the key properties of (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide?

(2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide has a molecular weight of 3185.48 g/mol, XLogP of -22.10, 86 rotatable bonds, 47 hydrogen bond donors, and 59 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(2S)-2-[[(2S,3R)-3-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[[(2S)-1-[[2-[(2S)-2-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S,3R)-3-hydroxy-2-(5-oxohexanoylamino)butanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]pentanediamide is sourced from PubChem (CID 155546032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).