(2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid

C48H82N8O29 — CID 11549929

About (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid

(2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid (PubChem CID 11549929) has the molecular formula C48H82N8O29 and a molecular weight of 1235.21 g/mol. Its IUPAC name is (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid
• PubChem CID: 11549929
• Molecular Formula: C48H82N8O29
• Molecular Weight: 1235.21 g/mol
• Exact Mass: 1234.52
• IUPAC Name: (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid
• SMILES: CC(=O)N[C@H]1[C@@H](OC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C48H82N8O29/c1-13(49)39(71)55-25(17(5)78-45-27(53-19(7)61)37(31(65)23(11-59)80-45)84-47-35(69)33(67)29(63)21(9-57)82-47)42(74)51-14(2)40(72)50-15(3)41(73)56-26(43(75)52-16(4)44(76)77)18(6)79-46-28(54-20(8)62)38(32(66)24(12-60)81-46)85-48-36(70)34(68)30(64)22(10-58)83-48/h13-18,21-38,45-48,57-60,63-70H,9-12,49H2,1-8H3,(H,50,72)(H,51,74)(H,52,75)(H,53,61)(H,54,62)(H,55,71)(H,56,73)(H,76,77)/t13-,14-,15-,16-,17?,18?,21+,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,45-,46-,47-,48-/m0/s1
• InChIKey: ONAHCDZFQUMUKX-YBYGKJGFSA-N
• XLogP: -12.75
• TPSA: 583.62 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.21
LogP ≤ 5	-12.75
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid (CID 11549929) is (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid is CC(=O)N[C@H]1[C@@H](OC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)C(C)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2NC(C)=O)O[C@H](CO)[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 (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid?

The InChIKey is ONAHCDZFQUMUKX-YBYGKJGFSA-N. The full InChI is InChI=1S/C48H82N8O29/c1-13(49)39(71)55-25(17(5)78-45-27(53-19(7)61)37(31(65)23(11-59)80-45)84-47-35(69)33(67)29(63)21(9-57)82-47)42(74)51-14(2)40(72)50-15(3)41(73)56-26(43(75)52-16(4)44(76)77)18(6)79-46-28(54-20(8)62)38(32(66)24(12-60)81-46)85-48-36(70)34(68)30(64)22(10-58)83-48/h13-18,21-38,45-48,57-60,63-70H,9-12,49H2,1-8H3,(H,50,72)(H,51,74)(H,52,75)(H,53,61)(H,54,62)(H,55,71)(H,56,73)(H,76,77)/t13-,14-,15-,16-,17?,18?,21+,22+,23+,24+,25-,26-,27+,28+,29-,30-,31-,32-,33-,34-,35+,36+,37+,38+,45-,46-,47-,48-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid has a molecular weight of 1235.21 g/mol, XLogP of -12.75, 27 rotatable bonds, 21 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-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)-2-[[(2S)-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-aminopropanoyl]amino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 11549929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).