5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)

C28H40CuN6O2S+ — CID 121231482

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+) (PubChem CID 121231482) has the molecular formula C28H40CuN6O2S+ and a molecular weight of 588.28 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]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+).

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)
• PubChem CID: 121231482
• Molecular Formula: C28H40CuN6O2S+
• Molecular Weight: 588.28 g/mol
• Exact Mass: 587.22
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCN(CCc1ccccn1)CCc1ccccn1.[Cu+]
• InChI: InChI=1S/C28H40N6O2S.Cu/c35-26(12-2-1-11-25-27-24(21-37-25)32-28(36)33-27)31-17-7-8-18-34(19-13-22-9-3-5-15-29-22)20-14-23-10-4-6-16-30-23;/h3-6,9-10,15-16,24-25,27H,1-2,7-8,11-14,17-21H2,(H,31,35)(H2,32,33,36);/q;+1/t24-,25-,27-;/m0./s1
• InChIKey: GMDFXMPALXWONM-PBQYMGKRSA-N
• XLogP: 3.18
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.28
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+) (CID 121231482) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+).

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]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+) is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCN(CCc1ccccn1)CCc1ccccn1.[Cu+].

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)?

The InChIKey is GMDFXMPALXWONM-PBQYMGKRSA-N. The full InChI is InChI=1S/C28H40N6O2S.Cu/c35-26(12-2-1-11-25-27-24(21-37-25)32-28(36)33-27)31-17-7-8-18-34(19-13-22-9-3-5-15-29-22)20-14-23-10-4-6-16-30-23;/h3-6,9-10,15-16,24-25,27H,1-2,7-8,11-14,17-21H2,(H,31,35)(H2,32,33,36);/q;+1/t24-,25-,27-;/m0./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]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+)?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+) has a molecular weight of 588.28 g/mol, XLogP of 3.18, 16 rotatable bonds, 3 hydrogen bond donors, and 6 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]-N-[4-[bis(2-pyridin-2-ylethyl)amino]butyl]pentanamide;copper(1+) is sourced from PubChem (CID 121231482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).