5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C52H89N9O26S — CID 172642820

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 172642820) has the molecular formula C52H89N9O26S and a molecular weight of 1288.39 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 172642820
• Molecular Formula: C52H89N9O26S
• Molecular Weight: 1288.39 g/mol
• Exact Mass: 1287.56
• IUPAC Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: CC(=O)NC1[C@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](NCc4cn(CCOCCOCCOCCNC(=O)CCCC[C@H]5SC[C@H]6NC(=O)N[C@H]65)nn4)C(O)[C@H]3O)C(O)[C@H]2O[C@]2(C)CC(O)[C@@H](NC(C)=O)C(C(O)[C@H](O)CO)O2)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C52H89N9O26S/c1-24(66)55-36-28(68)16-52(3,86-46(36)38(71)29(69)19-62)87-47-43(76)50(83-32(22-65)45(47)85-49-37(56-25(2)67)40(73)39(72)30(20-63)82-49)84-44-31(21-64)81-48(42(75)41(44)74)54-17-26-18-61(60-59-26)9-11-79-13-15-80-14-12-78-10-8-53-34(70)7-5-4-6-33-35-27(23-88-33)57-51(77)58-35/h18,27-33,35-50,54,62-65,68-69,71-76H,4-17,19-23H2,1-3H3,(H,53,70)(H,55,66)(H,56,67)(H2,57,58,77)/t27-,28?,29-,30?,31?,32?,33-,35-,36-,37?,38?,39+,40-,41-,42?,43?,44-,45+,46?,47-,48-,49+,50+,52-/m1/s1
• InChIKey: GVBPGIYKPZBPFT-QIPWIILISA-N
• XLogP: -9.04
• TPSA: 506.23 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 34
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1288.39
LogP ≤ 5	-9.04
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 172642820) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is CC(=O)NC1[C@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](NCc4cn(CCOCCOCCOCCNC(=O)CCCC[C@H]5SC[C@H]6NC(=O)N[C@H]65)nn4)C(O)[C@H]3O)C(O)[C@H]2O[C@]2(C)CC(O)[C@@H](NC(C)=O)C(C(O)[C@H](O)CO)O2)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is GVBPGIYKPZBPFT-QIPWIILISA-N. The full InChI is InChI=1S/C52H89N9O26S/c1-24(66)55-36-28(68)16-52(3,86-46(36)38(71)29(69)19-62)87-47-43(76)50(83-32(22-65)45(47)85-49-37(56-25(2)67)40(73)39(72)30(20-63)82-49)84-44-31(21-64)81-48(42(75)41(44)74)54-17-26-18-61(60-59-26)9-11-79-13-15-80-14-12-78-10-8-53-34(70)7-5-4-6-33-35-27(23-88-33)57-51(77)58-35/h18,27-33,35-50,54,62-65,68-69,71-76H,4-17,19-23H2,1-3H3,(H,53,70)(H,55,66)(H,56,67)(H2,57,58,77)/t27-,28?,29-,30?,31?,32?,33-,35-,36-,37?,38?,39+,40-,41-,42?,43?,44-,45+,46?,47-,48-,49+,50+,52-/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1288.39 g/mol, XLogP of -9.04, 34 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[[[(2R,4R,5S)-5-[(2S,4R,5S)-5-[(2S,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,5R)-5-acetamido-4-hydroxy-2-methyl-6-[(2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 172642820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).