1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate

C35H50N6O14S — CID 119058302

About 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate

1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 119058302) has the molecular formula C35H50N6O14S and a molecular weight of 810.88 g/mol. Its IUPAC name is 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

• Compound Name: 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
• PubChem CID: 119058302
• Molecular Formula: C35H50N6O14S
• Molecular Weight: 810.88 g/mol
• Exact Mass: 810.31
• IUPAC Name: 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate
• SMILES: CC(OC(=O)ON1C(=O)CCC1=O)c1cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C35H50N6O14S/c1-23(54-35(47)55-40-31(44)8-9-32(40)45)25-20-24(6-7-27(25)41(48)49)21-37-30(43)10-12-50-14-16-52-18-19-53-17-15-51-13-11-36-29(42)5-3-2-4-28-33-26(22-56-28)38-34(46)39-33/h6-7,20,23,26,28,33H,2-5,8-19,21-22H2,1H3,(H,36,42)(H,37,43)(H2,38,39,46)/t23?,26-,28-,33-/m0/s1
• InChIKey: APFWBUQXFFFWPE-WMEVZKCTSA-N
• XLogP: 1.79
• TPSA: 252.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.88
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The IUPAC name of 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 119058302) is 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate.

What is the SMILES notation for 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The canonical SMILES for 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate is CC(OC(=O)ON1C(=O)CCC1=O)c1cc(CNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)ccc1[N+](=O)[O-].

What is the InChIKey of 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate?

The InChIKey is APFWBUQXFFFWPE-WMEVZKCTSA-N. The full InChI is InChI=1S/C35H50N6O14S/c1-23(54-35(47)55-40-31(44)8-9-32(40)45)25-20-24(6-7-27(25)41(48)49)21-37-30(43)10-12-50-14-16-52-18-19-53-17-15-51-13-11-36-29(42)5-3-2-4-28-33-26(22-56-28)38-34(46)39-33/h6-7,20,23,26,28,33H,2-5,8-19,21-22H2,1H3,(H,36,42)(H,37,43)(H2,38,39,46)/t23?,26-,28-,33-/m0/s1.

What are the key properties of 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate?

1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 810.88 g/mol, XLogP of 1.79, 26 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]methyl]-2-nitrophenyl]ethyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 119058302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).