(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C46H74N6O29S2 — CID 54762374

About (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 54762374) has the molecular formula C46H74N6O29S2 and a molecular weight of 1239.24 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 54762374
• Molecular Formula: C46H74N6O29S2
• Molecular Weight: 1239.24 g/mol
• Exact Mass: 1238.39
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](OCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C46H74N6O29S2/c1-17(54)49-26-35(29(59)21(15-74-83(70,71)72)76-42(26)73-13-12-48-24(57)9-4-3-7-11-47-23(56)10-6-5-8-22-25-19(16-82-22)51-46(69)52-25)77-45-34(64)32(62)37(39(81-45)41(67)68)79-43-27(50-18(2)55)36(28(58)20(14-53)75-43)78-44-33(63)30(60)31(61)38(80-44)40(65)66/h19-22,25-39,42-45,53,58-64H,3-16H2,1-2H3,(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,65,66)(H,67,68)(H2,51,52,69)(H,70,71,72)/t19-,20+,21+,22-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,42+,43-,44+,45+/m0/s1
• InChIKey: DKEWZGSHGDGMBP-YFRBUTSVSA-N
• XLogP: -7.91
• TPSA: 531.41 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.24
LogP ≤ 5	-7.91
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 54762374) is (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](OCCNC(=O)CCCCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is DKEWZGSHGDGMBP-YFRBUTSVSA-N. The full InChI is InChI=1S/C46H74N6O29S2/c1-17(54)49-26-35(29(59)21(15-74-83(70,71)72)76-42(26)73-13-12-48-24(57)9-4-3-7-11-47-23(56)10-6-5-8-22-25-19(16-82-22)51-46(69)52-25)77-45-34(64)32(62)37(39(81-45)41(67)68)79-43-27(50-18(2)55)36(28(58)20(14-53)75-43)78-44-33(63)30(60)31(61)38(80-44)40(65)66/h19-22,25-39,42-45,53,58-64H,3-16H2,1-2H3,(H,47,56)(H,48,57)(H,49,54)(H,50,55)(H,65,66)(H,67,68)(H2,51,52,69)(H,70,71,72)/t19-,20+,21+,22-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,35+,36+,37-,38-,39-,42+,43-,44+,45+/m0/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1239.24 g/mol, XLogP of -7.91, 29 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,4R,5R,6R)-2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]ethoxy]-3-acetamido-5-hydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3-acetamido-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 54762374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).