4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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

C42H68N6O25S — CID 91195700

About 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 91195700) has the molecular formula C42H68N6O25S and a molecular weight of 1089.09 g/mol. Its IUPAC name is 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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: 91195700
• Molecular Formula: C42H68N6O25S
• Molecular Weight: 1089.09 g/mol
• Exact Mass: 1088.40
• IUPAC Name: 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C42H68N6O25S/c1-13(52)43-25-29(58)35(18(9-50)68-37(25)47-23(55)7-15(38(64)65)45-22(54)6-4-3-5-21-24-16(12-74-21)46-42(66)48-24)72-39-26(44-14(2)53)30(59)36(19(10-51)70-39)73-41-34(63)32(61)28(57)20(71-41)11-67-40-33(62)31(60)27(56)17(8-49)69-40/h15-21,24-37,39-41,49-51,56-63H,3-12H2,1-2H3,(H,43,52)(H,44,53)(H,45,54)(H,47,55)(H,64,65)(H2,46,48,66)/t15?,16?,17?,18?,19?,20?,21?,24?,25?,26?,27-,28-,29-,30-,31+,32+,33?,34?,35-,36-,37-,39+,40+,41+/m1/s1
• InChIKey: DXPMLUGEJZGTKC-FWEIOFRSSA-N
• XLogP: -9.65
• TPSA: 481.97 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.09
LogP ≤ 5	-9.65
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	25

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,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 91195700) is 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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]3OC(CO)[C@@H](O)[C@H](O)C3O)[C@@H](O)[C@H](O)C2O)[C@@H]1O.

What is the InChIKey of 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 DXPMLUGEJZGTKC-FWEIOFRSSA-N. The full InChI is InChI=1S/C42H68N6O25S/c1-13(52)43-25-29(58)35(18(9-50)68-37(25)47-23(55)7-15(38(64)65)45-22(54)6-4-3-5-21-24-16(12-74-21)46-42(66)48-24)72-39-26(44-14(2)53)30(59)36(19(10-51)70-39)73-41-34(63)32(61)28(57)20(71-41)11-67-40-33(62)31(60)27(56)17(8-49)69-40/h15-21,24-37,39-41,49-51,56-63H,3-12H2,1-2H3,(H,43,52)(H,44,53)(H,45,54)(H,47,55)(H,64,65)(H2,46,48,66)/t15?,16?,17?,18?,19?,20?,21?,24?,25?,26?,27-,28-,29-,30-,31+,32+,33?,34?,35-,36-,37-,39+,40+,41+/m1/s1.

What are the key properties of 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 1089.09 g/mol, XLogP of -9.65, 22 rotatable bonds, 18 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R,4R,5S)-3-acetamido-5-[(2S,4R,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]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 91195700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).