5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide

C52H69N9O11S2 — CID 90922881

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide (PubChem CID 90922881) has the molecular formula C52H69N9O11S2 and a molecular weight of 1060.31 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-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide
• PubChem CID: 90922881
• Molecular Formula: C52H69N9O11S2
• Molecular Weight: 1060.31 g/mol
• Exact Mass: 1059.46
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide
• SMILES: CCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CCc1ccc(CCOc2ccc(CC3SC(=O)N(C(=O)C[C@@H](NC(=O)c4ccc(C5(C)N=N5)cc4)C(=O)NCCCO)C3=O)cc2)nc1
• InChI: InChI=1S/C35H38N6O7S.C17H31N3O4S/c1-3-22-5-12-26(37-21-22)15-18-48-27-13-6-23(7-14-27)19-29-33(46)41(34(47)49-29)30(43)20-28(32(45)36-16-4-17-42)38-31(44)24-8-10-25(11-9-24)35(2)39-40-35;1-2-23-10-11-24-9-5-8-18-15(21)7-4-3-6-14-16-13(12-25-14)19-17(22)20-16/h5-14,21,28-29,42H,3-4,15-20H2,1-2H3,(H,36,45)(H,38,44);13-14,16H,2-12H2,1H3,(H,18,21)(H2,19,20,22)/t28-,29?;13-,14-,16-/m10/s1
• InChIKey: RERQZCNVIFMCFQ-WWTKWLFZSA-N
• XLogP: 5.00
• TPSA: 268.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.31
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide (CID 90922881) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide.

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-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide is CCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.CCc1ccc(CCOc2ccc(CC3SC(=O)N(C(=O)C[C@@H](NC(=O)c4ccc(C5(C)N=N5)cc4)C(=O)NCCCO)C3=O)cc2)nc1.

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-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide?

The InChIKey is RERQZCNVIFMCFQ-WWTKWLFZSA-N. The full InChI is InChI=1S/C35H38N6O7S.C17H31N3O4S/c1-3-22-5-12-26(37-21-22)15-18-48-27-13-6-23(7-14-27)19-29-33(46)41(34(47)49-29)30(43)20-28(32(45)36-16-4-17-42)38-31(44)24-8-10-25(11-9-24)35(2)39-40-35;1-2-23-10-11-24-9-5-8-18-15(21)7-4-3-6-14-16-13(12-25-14)19-17(22)20-16/h5-14,21,28-29,42H,3-4,15-20H2,1-2H3,(H,36,45)(H,38,44);13-14,16H,2-12H2,1H3,(H,18,21)(H2,19,20,22)/t28-,29?;13-,14-,16-/m10/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-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide has a molecular weight of 1060.31 g/mol, XLogP of 5.00, 29 rotatable bonds, 6 hydrogen bond donors, and 16 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-[3-(2-ethoxyethoxy)propyl]pentanamide;N-[(2R)-4-[5-[[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-2,4-dioxo-1,3-thiazolidin-3-yl]-1-(3-hydroxypropylamino)-1,4-dioxobutan-2-yl]-4-(3-methyldiazirin-3-yl)benzamide is sourced from PubChem (CID 90922881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).