(1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

C33H54N8O8S — CID 126961876

About (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

(1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid (PubChem CID 126961876) has the molecular formula C33H54N8O8S and a molecular weight of 722.91 g/mol. Its IUPAC name is (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
• PubChem CID: 126961876
• Molecular Formula: C33H54N8O8S
• Molecular Weight: 722.91 g/mol
• Exact Mass: 722.38
• IUPAC Name: (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid
• SMILES: O=C(CCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)NCc1cn(CCCCCCCCN2[C@@H]3[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]32)nn1
• InChI: InChI=1S/C33H54N8O8S/c42-23(13-10-11-22-26-21(19-50-22)36-33(49)37-26)34-14-7-5-6-12-24(43)35-17-20-18-40(39-38-20)15-8-3-1-2-4-9-16-41-27-25(32(47)48)29(44)31(46)30(45)28(27)41/h18,21-22,25-31,44-46H,1-17,19H2,(H,34,42)(H,35,43)(H,47,48)(H2,36,37,49)/t21-,22+,25+,26-,27-,28-,29-,30+,31+,41?/m1/s1
• InChIKey: GAROZPYHORVSBP-FVLMUCNPSA-N
• XLogP: 0.10
• TPSA: 231.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.91
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid?

The IUPAC name of (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid (CID 126961876) is (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid?

The canonical SMILES for (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid is O=C(CCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)NCCCCCC(=O)NCc1cn(CCCCCCCCN2[C@@H]3[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]32)nn1.

What is the InChIKey of (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid?

The InChIKey is GAROZPYHORVSBP-FVLMUCNPSA-N. The full InChI is InChI=1S/C33H54N8O8S/c42-23(13-10-11-22-26-21(19-50-22)36-33(49)37-26)34-14-7-5-6-12-24(43)35-17-20-18-40(39-38-20)15-8-3-1-2-4-9-16-41-27-25(32(47)48)29(44)31(46)30(45)28(27)41/h18,21-22,25-31,44-46H,1-17,19H2,(H,34,42)(H,35,43)(H,47,48)(H2,36,37,49)/t21-,22+,25+,26-,27-,28-,29-,30+,31+,41?/m1/s1.

What are the key properties of (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid?

(1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid has a molecular weight of 722.91 g/mol, XLogP of 0.10, 22 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,4S,5S,6R)-7-[8-[4-[[6-[4-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]butanoylamino]hexanoylamino]methyl]triazol-1-yl]octyl]-3,4,5-trihydroxy-7-azabicyclo[4.1.0]heptane-2-carboxylic acid is sourced from PubChem (CID 126961876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).