(2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

C32H51N7O14S — CID 177125240

About (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid

(2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 177125240) has the molecular formula C32H51N7O14S and a molecular weight of 789.86 g/mol. Its IUPAC name is (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 177125240
• Molecular Formula: C32H51N7O14S
• Molecular Weight: 789.86 g/mol
• Exact Mass: 789.32
• IUPAC Name: (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1C([C@H](O)[C@H](O)COC(C)=O)O[C@@](OCc2cn(CCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)nn2)(C(=O)O)C[C@H]1O
• InChI: InChI=1S/C32H51N7O14S/c1-18(40)34-27-22(42)13-32(30(46)47,53-29(27)28(45)23(43)16-51-19(2)41)52-15-20-14-39(38-37-20)8-10-50-12-11-49-9-7-33-25(44)6-4-3-5-24-26-21(17-54-24)35-31(48)36-26/h14,21-24,26-29,42-43,45H,3-13,15-17H2,1-2H3,(H,33,44)(H,34,40)(H,46,47)(H2,35,36,48)/t21-,22-,23-,24-,26-,27-,28-,29?,32-/m1/s1
• InChIKey: HZLCWAJMGSALDG-VHVLSIERSA-N
• XLogP: -2.61
• TPSA: 291.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.86
LogP ≤ 5	-2.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid (CID 177125240) is (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1C([C@H](O)[C@H](O)COC(C)=O)O[C@@](OCc2cn(CCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)nn2)(C(=O)O)C[C@H]1O.

What is the InChIKey of (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is HZLCWAJMGSALDG-VHVLSIERSA-N. The full InChI is InChI=1S/C32H51N7O14S/c1-18(40)34-27-22(42)13-32(30(46)47,53-29(27)28(45)23(43)16-51-19(2)41)52-15-20-14-39(38-37-20)8-10-50-12-11-49-9-7-33-25(44)6-4-3-5-24-26-21(17-54-24)35-31(48)36-26/h14,21-24,26-29,42-43,45H,3-13,15-17H2,1-2H3,(H,33,44)(H,34,40)(H,46,47)(H2,35,36,48)/t21-,22-,23-,24-,26-,27-,28-,29?,32-/m1/s1.

What are the key properties of (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid?

(2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 789.86 g/mol, XLogP of -2.61, 23 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-2-[[1-[2-[2-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 177125240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).