5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)

C46H70N20O15S — CID 20611024

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid) (PubChem CID 20611024) has the molecular formula C46H70N20O15S and a molecular weight of 1175.26 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid).

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)
• PubChem CID: 20611024
• Molecular Formula: C46H70N20O15S
• Molecular Weight: 1175.26 g/mol
• Exact Mass: 1174.51
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)
• SMILES: N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C10H16N2O3S.6C6H9N3O2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;6*7-5(6(10)11)1-4-2-8-3-9-4/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);6*2-3,5H,1,7H2,(H,8,9)(H,10,11)/t6-,7-,9-;6*5-/m0000000/s1
• InChIKey: BHTKEDINICQXAD-KJGHZSEVSA-N
• XLogP: -3.02
• TPSA: 630.43 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1175.26
LogP ≤ 5	-3.02
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	21

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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid) (CID 20611024) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid).

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid) is N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)?

The InChIKey is BHTKEDINICQXAD-KJGHZSEVSA-N. The full InChI is InChI=1S/C10H16N2O3S.6C6H9N3O2/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;6*7-5(6(10)11)1-4-2-8-3-9-4/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);6*2-3,5H,1,7H2,(H,8,9)(H,10,11)/t6-,7-,9-;6*5-/m0000000/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid)?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid) has a molecular weight of 1175.26 g/mol, XLogP of -3.02, 23 rotatable bonds, 21 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;hexakis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid) is sourced from PubChem (CID 20611024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).