(2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C127H204N30O58 — CID 44521651

About (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 44521651) has the molecular formula C127H204N30O58 and a molecular weight of 3079.18 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 44521651
• Molecular Formula: C127H204N30O58
• Molecular Weight: 3079.18 g/mol
• Exact Mass: 3077.39
• IUPAC Name: (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCN)C(C)C)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C127H204N30O58/c1-54(2)87(149-84(172)46-133-104(183)68(40-66-44-131-53-135-66)146-103(182)55(3)136-109(188)73-22-15-29-153(73)85(173)26-34-205-36-38-207-39-37-206-35-27-128)112(191)152-90(61(9)211-122-94(143-65(13)166)100(181)98(179)82(213-122)52-209-127(124(203)204)43-78(168)92(141-63(11)164)102(215-127)96(177)80(170)50-161)115(194)148-71(48-159)106(185)137-56(4)116(195)155-31-17-24-75(155)111(190)147-69(41-86(174)175)105(184)150-88(59(7)162)113(192)145-67(20-14-28-132-125(129)130)119(198)156-32-18-23-74(156)110(189)138-57(5)117(196)154-30-16-21-72(154)108(187)134-45-83(171)144-70(47-158)107(186)151-89(114(193)139-58(6)118(197)157-33-19-25-76(157)120(199)200)60(8)210-121-93(142-64(12)165)99(180)97(178)81(212-121)51-208-126(123(201)202)42-77(167)91(140-62(10)163)101(214-126)95(176)79(169)49-160/h44,53-61,67-82,87-102,121-122,158-162,167-170,176-181H,14-43,45-52,128H2,1-13H3,(H,131,135)(H,133,183)(H,134,187)(H,136,188)(H,137,185)(H,138,189)(H,139,193)(H,140,163)(H,141,164)(H,142,165)(H,143,166)(H,144,171)(H,145,192)(H,146,182)(H,147,190)(H,148,194)(H,149,172)(H,150,184)(H,151,186)(H,152,191)(H,174,175)(H,199,200)(H,201,202)(H,203,204)(H4,129,130,132)/t55-,56-,57-,58-,59+,60+,61+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97-,98-,99+,100+,101+,102+,121-,122-,126+,127+/m0/s1
• InChIKey: TVIOCPYPNDTZIJ-VQVPNPLLSA-N
• XLogP: -23.19
• TPSA: 1325.23 Ų
• H-Bond Donors: 43
• H-Bond Acceptors: 57
• Rotatable Bonds: 82
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3079.18
LogP ≤ 5	-23.19
H-Bond Donors ≤ 5	43
H-Bond Acceptors ≤ 10	57

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 44521651) is (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CCOCCOCCOCCN)C(C)C)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O[C@H]1O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is TVIOCPYPNDTZIJ-VQVPNPLLSA-N. The full InChI is InChI=1S/C127H204N30O58/c1-54(2)87(149-84(172)46-133-104(183)68(40-66-44-131-53-135-66)146-103(182)55(3)136-109(188)73-22-15-29-153(73)85(173)26-34-205-36-38-207-39-37-206-35-27-128)112(191)152-90(61(9)211-122-94(143-65(13)166)100(181)98(179)82(213-122)52-209-127(124(203)204)43-78(168)92(141-63(11)164)102(215-127)96(177)80(170)50-161)115(194)148-71(48-159)106(185)137-56(4)116(195)155-31-17-24-75(155)111(190)147-69(41-86(174)175)105(184)150-88(59(7)162)113(192)145-67(20-14-28-132-125(129)130)119(198)156-32-18-23-74(156)110(189)138-57(5)117(196)154-30-16-21-72(154)108(187)134-45-83(171)144-70(47-158)107(186)151-89(114(193)139-58(6)118(197)157-33-19-25-76(157)120(199)200)60(8)210-121-93(142-64(12)165)99(180)97(178)81(212-121)51-208-126(123(201)202)42-77(167)91(140-62(10)163)101(214-126)95(176)79(169)49-160/h44,53-61,67-82,87-102,121-122,158-162,167-170,176-181H,14-43,45-52,128H2,1-13H3,(H,131,135)(H,133,183)(H,134,187)(H,136,188)(H,137,185)(H,138,189)(H,139,193)(H,140,163)(H,141,164)(H,142,165)(H,143,166)(H,144,171)(H,145,192)(H,146,182)(H,147,190)(H,148,194)(H,149,172)(H,150,184)(H,151,186)(H,152,191)(H,174,175)(H,199,200)(H,201,202)(H,203,204)(H4,129,130,132)/t55-,56-,57-,58-,59+,60+,61+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97-,98-,99+,100+,101+,102+,121-,122-,126+,127+/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 3079.18 g/mol, XLogP of -23.19, 82 rotatable bonds, 43 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44521651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).