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

C38H56N6O7S — CID 102387651

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide (PubChem CID 102387651) has the molecular formula C38H56N6O7S and a molecular weight of 740.97 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-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]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-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide
• PubChem CID: 102387651
• Molecular Formula: C38H56N6O7S
• Molecular Weight: 740.97 g/mol
• Exact Mass: 740.39
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide
• SMILES: NCCNC(=O)CN(CCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Cc1ccc(C(=O)c2ccccc2)cc1
• InChI: InChI=1S/C38H56N6O7S/c39-16-18-41-35(46)27-44(26-29-12-14-31(15-13-29)37(47)30-8-2-1-3-9-30)19-7-21-50-23-25-51-24-22-49-20-6-17-40-34(45)11-5-4-10-33-36-32(28-52-33)42-38(48)43-36/h1-3,8-9,12-15,32-33,36H,4-7,10-11,16-28,39H2,(H,40,45)(H,41,46)(H2,42,43,48)/t32-,33-,36-/m0/s1
• InChIKey: BMEWEJJVKILIGH-UEMWQVMZSA-N
• XLogP: 2.47
• TPSA: 173.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.97
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]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-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide (CID 102387651) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]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-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]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-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide is NCCNC(=O)CN(CCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)Cc1ccc(C(=O)c2ccccc2)cc1.

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-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide?

The InChIKey is BMEWEJJVKILIGH-UEMWQVMZSA-N. The full InChI is InChI=1S/C38H56N6O7S/c39-16-18-41-35(46)27-44(26-29-12-14-31(15-13-29)37(47)30-8-2-1-3-9-30)19-7-21-50-23-25-51-24-22-49-20-6-17-40-34(45)11-5-4-10-33-36-32(28-52-33)42-38(48)43-36/h1-3,8-9,12-15,32-33,36H,4-7,10-11,16-28,39H2,(H,40,45)(H,41,46)(H2,42,43,48)/t32-,33-,36-/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-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[3-[2-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide has a molecular weight of 740.97 g/mol, XLogP of 2.47, 27 rotatable bonds, 5 hydrogen bond donors, and 10 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-[2-[3-[[2-(2-aminoethylamino)-2-oxoethyl]-[(4-benzoylphenyl)methyl]amino]propoxy]ethoxy]ethoxy]propyl]pentanamide is sourced from PubChem (CID 102387651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).