4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid

C36H58N6O20S — CID 58676701

About 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid

4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid (PubChem CID 58676701) has the molecular formula C36H58N6O20S and a molecular weight of 926.95 g/mol. Its IUPAC name is 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
• PubChem CID: 58676701
• Molecular Formula: C36H58N6O20S
• Molecular Weight: 926.95 g/mol
• Exact Mass: 926.34
• IUPAC Name: 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid
• SMILES: CC(=O)NC1[C@H](O[C@H]2C(CO)O[C@@H](NC(=O)CC(NC(=O)CCCCC3SCC4NC(=O)NC43)C(=O)O)C(NC(C)=O)[C@H]2O)OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C36H58N6O20S/c1-12(46)37-23-26(51)30(61-34-24(38-13(2)47)27(52)31(18(10-45)60-34)62-35-29(54)28(53)25(50)16(8-43)59-35)17(9-44)58-32(23)41-21(49)7-14(33(55)56)39-20(48)6-4-3-5-19-22-15(11-63-19)40-36(57)42-22/h14-19,22-32,34-35,43-45,50-54H,3-11H2,1-2H3,(H,37,46)(H,38,47)(H,39,48)(H,41,49)(H,55,56)(H2,40,42,57)/t14?,15?,16?,17?,18?,19?,22?,23?,24?,25-,26+,27+,28-,29?,30-,31-,32+,34-,35-/m0/s1
• InChIKey: FCHGYODAKGVENN-QILBDSTFSA-N
• XLogP: -7.48
• TPSA: 402.82 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.95
LogP ≤ 5	-7.48
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	20

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 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The IUPAC name of 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid (CID 58676701) is 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid.

What is the SMILES notation for 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The canonical SMILES for 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid is CC(=O)NC1[C@H](O[C@H]2C(CO)O[C@@H](NC(=O)CC(NC(=O)CCCCC3SCC4NC(=O)NC43)C(=O)O)C(NC(C)=O)[C@H]2O)OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O.

What is the InChIKey of 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

The InChIKey is FCHGYODAKGVENN-QILBDSTFSA-N. The full InChI is InChI=1S/C36H58N6O20S/c1-12(46)37-23-26(51)30(61-34-24(38-13(2)47)27(52)31(18(10-45)60-34)62-35-29(54)28(53)25(50)16(8-43)59-35)17(9-44)58-32(23)41-21(49)7-14(33(55)56)39-20(48)6-4-3-5-19-22-15(11-63-19)40-36(57)42-22/h14-19,22-32,34-35,43-45,50-54H,3-11H2,1-2H3,(H,37,46)(H,38,47)(H,39,48)(H,41,49)(H,55,56)(H2,40,42,57)/t14?,15?,16?,17?,18?,19?,22?,23?,24?,25-,26+,27+,28-,29?,30-,31-,32+,34-,35-/m0/s1.

What are the key properties of 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid?

4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid has a molecular weight of 926.95 g/mol, XLogP of -7.48, 19 rotatable bonds, 15 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,5R)-3-acetamido-5-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-4-oxo-2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]butanoic acid is sourced from PubChem (CID 58676701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).