5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide

C75H117N13O36S — CID 25216907

About 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide

5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide (PubChem CID 25216907) has the molecular formula C75H117N13O36S and a molecular weight of 1808.88 g/mol. Its IUPAC name is 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
• PubChem CID: 25216907
• Molecular Formula: C75H117N13O36S
• Molecular Weight: 1808.88 g/mol
• Exact Mass: 1807.74
• IUPAC Name: 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide
• 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](O)[C@H](OCCCCCCn4cc(CNC(=O)c5cc(NC(=O)CCCC[C@H]6SC[C@H]7NC(=O)N[C@H]76)cc(C(=O)NCc6cn(CCCCCO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(C)=O)C(O)[C@H]8O)[C@H](O)[C@H]7O)nn6)c5)nn4)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C75H117N13O36S/c1-32(95)78-49-53(100)51(98)40(25-89)115-69(49)121-63-44(29-93)119-73(61(108)57(63)104)123-65-42(27-91)117-71(59(106)55(65)102)113-16-10-4-3-8-14-87-23-37(83-85-87)21-76-67(110)34-18-35(20-36(19-34)80-47(97)13-7-6-12-46-48-39(31-125-46)81-75(112)82-48)68(111)77-22-38-24-88(86-84-38)15-9-5-11-17-114-72-60(107)56(103)66(43(28-92)118-72)124-74-62(109)58(105)64(45(30-94)120-74)122-70-50(79-33(2)96)54(101)52(99)41(26-90)116-70/h18-20,23-24,39-46,48-66,69-74,89-94,98-109H,3-17,21-22,25-31H2,1-2H3,(H,76,110)(H,77,111)(H,78,95)(H,79,96)(H,80,97)(H2,81,82,112)/t39-,40-,41-,42-,43-,44-,45-,46-,48-,49-,50-,51+,52+,53-,54-,55-,56-,57-,58?,59-,60-,61-,62-,63+,64+,65-,66-,69-,70-,71-,72-,73+,74+/m1/s1
• InChIKey: VFHWPIPAVZKGDU-MZCMOLKJSA-N
• XLogP: -10.66
• TPSA: 722.95 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 43
• Rotatable Bonds: 43
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1808.88
LogP ≤ 5	-10.66
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	43

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-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide (CID 25216907) is 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide 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](O)[C@H](OCCCCCCn4cc(CNC(=O)c5cc(NC(=O)CCCC[C@H]6SC[C@H]7NC(=O)N[C@H]76)cc(C(=O)NCc6cn(CCCCCO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(C)=O)C(O)[C@H]8O)[C@H](O)[C@H]7O)nn6)c5)nn4)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?

The InChIKey is VFHWPIPAVZKGDU-MZCMOLKJSA-N. The full InChI is InChI=1S/C75H117N13O36S/c1-32(95)78-49-53(100)51(98)40(25-89)115-69(49)121-63-44(29-93)119-73(61(108)57(63)104)123-65-42(27-91)117-71(59(106)55(65)102)113-16-10-4-3-8-14-87-23-37(83-85-87)21-76-67(110)34-18-35(20-36(19-34)80-47(97)13-7-6-12-46-48-39(31-125-46)81-75(112)82-48)68(111)77-22-38-24-88(86-84-38)15-9-5-11-17-114-72-60(107)56(103)66(43(28-92)118-72)124-74-62(109)58(105)64(45(30-94)120-74)122-70-50(79-33(2)96)54(101)52(99)41(26-90)116-70/h18-20,23-24,39-46,48-66,69-74,89-94,98-109H,3-17,21-22,25-31H2,1-2H3,(H,76,110)(H,77,111)(H,78,95)(H,79,96)(H,80,97)(H2,81,82,112)/t39-,40-,41-,42-,43-,44-,45-,46-,48-,49-,50-,51+,52+,53-,54-,55-,56-,57-,58?,59-,60-,61-,62-,63+,64+,65-,66-,69-,70-,71-,72-,73+,74+/m1/s1.

What are the key properties of 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide?

5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide has a molecular weight of 1808.88 g/mol, XLogP of -10.66, 43 rotatable bonds, 25 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-1-N-[[1-[6-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]triazol-4-yl]methyl]-3-N-[[1-[5-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 25216907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).