5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide

C31H48N6O9S2 — CID 101204087

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide (PubChem CID 101204087) has the molecular formula C31H48N6O9S2 and a molecular weight of 712.89 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-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide
• PubChem CID: 101204087
• Molecular Formula: C31H48N6O9S2
• Molecular Weight: 712.89 g/mol
• Exact Mass: 712.29
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide
• SMILES: CN(CC(=O)NCCCOCCOCCOCCCNC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C31H48N6O9S2/c1-36(29(40)7-3-2-6-26-30-25(21-48-26)34-31(41)35-30)20-27(38)32-12-4-14-44-16-18-46-19-17-45-15-5-13-33-28(39)22-47-24-10-8-23(9-11-24)37(42)43/h8-11,25-26,30H,2-7,12-22H2,1H3,(H,32,38)(H,33,39)(H2,34,35,41)/t25-,26-,30-/m0/s1
• InChIKey: AOPGENUFLCZQAT-JCGRVDTESA-N
• XLogP: 1.93
• TPSA: 190.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.89
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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'}

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-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide (CID 101204087) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide.

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-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide is CN(CC(=O)NCCCOCCOCCOCCCNC(=O)CSc1ccc([N+](=O)[O-])cc1)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

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-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide?

The InChIKey is AOPGENUFLCZQAT-JCGRVDTESA-N. The full InChI is InChI=1S/C31H48N6O9S2/c1-36(29(40)7-3-2-6-26-30-25(21-48-26)34-31(41)35-30)20-27(38)32-12-4-14-44-16-18-46-19-17-45-15-5-13-33-28(39)22-47-24-10-8-23(9-11-24)37(42)43/h8-11,25-26,30H,2-7,12-22H2,1H3,(H,32,38)(H,33,39)(H2,34,35,41)/t25-,26-,30-/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-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide has a molecular weight of 712.89 g/mol, XLogP of 1.93, 25 rotatable bonds, 4 hydrogen bond donors, and 11 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-methyl-N-[2-[3-[2-[2-[3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethyl]pentanamide is sourced from PubChem (CID 101204087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).