5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

C22H22N4O3S — CID 162717061

About 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 162717061) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
• PubChem CID: 162717061
• Molecular Formula: C22H22N4O3S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.14
• IUPAC Name: 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
• SMILES: O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N(c3ccc(-c4ccc5cc4N=N5)cc3)[C@H]21
• InChI: InChI=1S/C22H22N4O3S/c27-20(28)4-2-1-3-19-21-18(12-30-19)23-22(29)26(21)15-8-5-13(6-9-15)16-10-7-14-11-17(16)25-24-14/h5-11,18-19,21H,1-4,12H2,(H,23,29)(H,27,28)/t18-,19-,21-/m1/s1
• InChIKey: AYDMRZUAISASHH-SFHLNBCPSA-N
• XLogP: 5.11
• TPSA: 94.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.51
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?

The IUPAC name of 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 162717061) is 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.

What is the SMILES notation for 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?

The canonical SMILES for 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is O=C(O)CCCC[C@H]1SC[C@H]2NC(=O)N(c3ccc(-c4ccc5cc4N=N5)cc3)[C@H]21.

What is the InChIKey of 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?

The InChIKey is AYDMRZUAISASHH-SFHLNBCPSA-N. The full InChI is InChI=1S/C22H22N4O3S/c27-20(28)4-2-1-3-19-21-18(12-30-19)23-22(29)26(21)15-8-5-13(6-9-15)16-10-7-14-11-17(16)25-24-14/h5-11,18-19,21H,1-4,12H2,(H,23,29)(H,27,28)/t18-,19-,21-/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?

5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 422.51 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-3-[4-(6,7-diazabicyclo[3.2.1]octa-1,3,5(8),6-tetraen-2-yl)phenyl]-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 162717061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).