6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide

C28H39N7O4S — CID 11960901

About 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide (PubChem CID 11960901) has the molecular formula C28H39N7O4S and a molecular weight of 569.73 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide
• PubChem CID: 11960901
• Molecular Formula: C28H39N7O4S
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.28
• IUPAC Name: 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide
• SMILES: Nc1nccc(OCc2ccc(CNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)n1
• InChI: InChI=1S/C28H39N7O4S/c29-27-31-15-13-25(34-27)39-17-20-11-9-19(10-12-20)16-32-24(37)7-2-1-5-14-30-23(36)8-4-3-6-22-26-21(18-40-22)33-28(38)35-26/h9-13,15,21-22,26H,1-8,14,16-18H2,(H,30,36)(H,32,37)(H2,29,31,34)(H2,33,35,38)/t21-,22-,26-/m0/s1
• InChIKey: LUPQESOHWPDIAS-MCEYFSPLSA-N
• XLogP: 2.66
• TPSA: 160.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide?

The IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide (CID 11960901) is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide.

What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide?

The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide is Nc1nccc(OCc2ccc(CNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)cc2)n1.

What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide?

The InChIKey is LUPQESOHWPDIAS-MCEYFSPLSA-N. The full InChI is InChI=1S/C28H39N7O4S/c29-27-31-15-13-25(34-27)39-17-20-11-9-19(10-12-20)16-32-24(37)7-2-1-5-14-30-23(36)8-4-3-6-22-26-21(18-40-22)33-28(38)35-26/h9-13,15,21-22,26H,1-8,14,16-18H2,(H,30,36)(H,32,37)(H2,29,31,34)(H2,33,35,38)/t21-,22-,26-/m0/s1.

What are the key properties of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide?

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide has a molecular weight of 569.73 g/mol, XLogP of 2.66, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[[4-[(2-aminopyrimidin-4-yl)oxymethyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 11960901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).