(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-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C46H74N6O32S3 — CID 54762999

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-(sulfooxymethyl)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-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 54762999) has the molecular formula C46H74N6O32S3 and a molecular weight of 1319.31 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-(sulfooxymethyl)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-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 54762999
• Molecular Formula: C46H74N6O32S3
• Molecular Weight: 1319.31 g/mol
• Exact Mass: 1318.35
• 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-(sulfooxymethyl)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](COS(=O)(=O)O)[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/C46H74N6O32S3/c1-17(53)49-26-35(28(57)20(14-76-86(69,70)71)78-42(26)75-13-12-48-24(56)9-4-3-7-11-47-23(55)10-6-5-8-22-25-19(16-85-22)51-46(68)52-25)80-45-34(63)32(61)37(39(84-45)41(66)67)82-43-27(50-18(2)54)36(29(58)21(79-43)15-77-87(72,73)74)81-44-33(62)30(59)31(60)38(83-44)40(64)65/h19-22,25-39,42-45,57-63H,3-16H2,1-2H3,(H,47,55)(H,48,56)(H,49,53)(H,50,54)(H,64,65)(H,66,67)(H2,51,52,68)(H,69,70,71)(H,72,73,74)/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: LHKUXPUMELIMST-YFRBUTSVSA-N
• XLogP: -8.08
• TPSA: 574.78 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.31
LogP ≤ 5	-8.08
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	29

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-(sulfooxymethyl)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-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 54762999) 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-(sulfooxymethyl)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-(sulfooxymethyl)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-(sulfooxymethyl)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](COS(=O)(=O)O)[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-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is LHKUXPUMELIMST-YFRBUTSVSA-N. The full InChI is InChI=1S/C46H74N6O32S3/c1-17(53)49-26-35(28(57)20(14-76-86(69,70)71)78-42(26)75-13-12-48-24(56)9-4-3-7-11-47-23(55)10-6-5-8-22-25-19(16-85-22)51-46(68)52-25)80-45-34(63)32(61)37(39(84-45)41(66)67)82-43-27(50-18(2)54)36(29(58)21(79-43)15-77-87(72,73)74)81-44-33(62)30(59)31(60)38(83-44)40(64)65/h19-22,25-39,42-45,57-63H,3-16H2,1-2H3,(H,47,55)(H,48,56)(H,49,53)(H,50,54)(H,64,65)(H,66,67)(H2,51,52,68)(H,69,70,71)(H,72,73,74)/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-(sulfooxymethyl)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-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1319.31 g/mol, XLogP of -8.08, 31 rotatable bonds, 17 hydrogen bond donors, and 29 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-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 54762999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).