2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid

C63H106N12O32 — CID 10701723

IUPAC2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C63H106N12O32/c1-21(2)37(56(97)72-41(26(7)82)60(101)75-16-12-14-31(75)53(94)71-40(25(6)81)59(100)74-15-11-13-30(74)52(93)69-38(23(4)79)55(96)65-17-35(85)86)68-58(99)42(73-57(98)39(24(5)80)70-54(95)36(64)22(3)78)27(8)103-62-44(67-29(10)84)51(107-63-50(92)49(91)46(88)33(19-77)105-63)47(89)34(106-62)20-102-61-43(66-28(9)83)48(90)45(87)32(18-76)104-61/h21-27,30-34,36-51,61-63,76-82,87-92H,11-20,64H2,1-10H3,(H,65,96)(H,66,83)(H,67,84)(H,68,99)(H,69,93)(H,70,95)(H,71,94)(H,72,97)(H,73,98)(H,85,86)/t22-,23-,24-,25-,26-,27-,30+,31+,32-,33-,34-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48?,49+,50-,51-,61-,62+,63+/m1/s1
InChIKeyZLXYYBPZVPAWEZ-UHVPIPKDSA-N
MW1543.59 g/mol
LogP-13.89
Rot. Bonds35

About 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid

2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid (PubChem CID 10701723) has the molecular formula C63H106N12O32 and a molecular weight of 1543.59 g/mol. Its IUPAC name is 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
PubChem CID10701723
Molecular FormulaC63H106N12O32
Molecular Weight1543.59 g/mol
Exact Mass1542.70
IUPAC Name2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
SMILESCC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C63H106N12O32/c1-21(2)37(56(97)72-41(26(7)82)60(101)75-16-12-14-31(75)53(94)71-40(25(6)81)59(100)74-15-11-13-30(74)52(93)69-38(23(4)79)55(96)65-17-35(85)86)68-58(99)42(73-57(98)39(24(5)80)70-54(95)36(64)22(3)78)27(8)103-62-44(67-29(10)84)51(107-63-50(92)49(91)46(88)33(19-77)105-63)47(89)34(106-62)20-102-61-43(66-28(9)83)48(90)45(87)32(18-76)104-61/h21-27,30-34,36-51,61-63,76-82,87-92H,11-20,64H2,1-10H3,(H,65,96)(H,66,83)(H,67,84)(H,68,99)(H,69,93)(H,70,95)(H,71,94)(H,72,97)(H,73,98)(H,85,86)/t22-,23-,24-,25-,26-,27-,30+,31+,32-,33-,34-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48?,49+,50-,51-,61-,62+,63+/m1/s1
InChIKeyZLXYYBPZVPAWEZ-UHVPIPKDSA-N
XLogP-13.89
TPSA684.21 Ų
H-Bond Donors24
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.59
LogP ≤ 5-13.89
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1032

Analyze 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 10796655
2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 10558539
2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 10582297
2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]acetic acid
CID 10772645
(2S)-N-[(2S,3R)-1-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1-[[(2S,3R)-1-[(2S)-2-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-1-acetylpyrrolidine-2-carboxamide
CID 10725171
(4S)-5-[[(2S,3R)-1-[[(2R,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
CID 10772804
(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
CID 25133205
(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-aminobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-sulfanylpropanoic acid
CID 25131142
4-[[1-[[1-[2-[[1-[2-[[2-[[1-[[3-[(2S,3S,5R)-3-acetamido-6-[[(2R,3S,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(methylamino)-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-[[1-[2-[[2-[[3-[(2S,5R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 91084598
(2S)-1-[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]butanoyl]pyrrolidine-2-carboxamide
CID 14629230
3-[[1-[2-[[2-[[3-[(2S,5R,6S)-3-acetamido-4-[(2R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[2-[[2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-[[1-[[5-(diaminomethylideneamino)-1-[2-[[1-[2-[[2-(methylamino)-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid;1-[1-[2-[[3-[(2S,4R,5R)-3-acetamido-6-[[(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(3-hydroxy-2-methylpropanoyl)amino]butanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]-N-(1-amino-1-oxopropan-2-yl)pyrrolidine-2-carboxamide
CID 158405280
(2S,4R,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(3R,4R,6S)-5-acetamido-2-[[(2R,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-6-[3-[(2-acetamido-3-hydroxypropanoyl)amino]-4-[[1-[2-[2-[(1-amino-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-4-oxobutan-2-yl]oxy-3-hydroxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 140541005

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid (CID 10701723) is 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid is CC(=O)N[C@H]1[C@@H](O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)C(O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
The InChIKey is ZLXYYBPZVPAWEZ-UHVPIPKDSA-N. The full InChI is InChI=1S/C63H106N12O32/c1-21(2)37(56(97)72-41(26(7)82)60(101)75-16-12-14-31(75)53(94)71-40(25(6)81)59(100)74-15-11-13-30(74)52(93)69-38(23(4)79)55(96)65-17-35(85)86)68-58(99)42(73-57(98)39(24(5)80)70-54(95)36(64)22(3)78)27(8)103-62-44(67-29(10)84)51(107-63-50(92)49(91)46(88)33(19-77)105-63)47(89)34(106-62)20-102-61-43(66-28(9)83)48(90)45(87)32(18-76)104-61/h21-27,30-34,36-51,61-63,76-82,87-92H,11-20,64H2,1-10H3,(H,65,96)(H,66,83)(H,67,84)(H,68,99)(H,69,93)(H,70,95)(H,71,94)(H,72,97)(H,73,98)(H,85,86)/t22-,23-,24-,25-,26-,27-,30+,31+,32-,33-,34-,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46+,47+,48?,49+,50-,51-,61-,62+,63+/m1/s1.
What are the key properties of 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid?
2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid has a molecular weight of 1543.59 g/mol, XLogP of -13.89, 35 rotatable bonds, 24 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-1-[(2R,3R)-2-[[(2S)-2-[[(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]acetic acid is sourced from PubChem (CID 10701723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).