5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C21H39N5O7S — CID 98590411

About 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 98590411) has the molecular formula C21H39N5O7S and a molecular weight of 505.64 g/mol. Its IUPAC name is 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 98590411
• Molecular Formula: C21H39N5O7S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.26
• IUPAC Name: 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: NNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21
• InChI: InChI=1S/C21H39N5O7S/c22-26-19(28)5-7-30-9-11-32-13-14-33-12-10-31-8-6-23-18(27)4-2-1-3-17-20-16(15-34-17)24-21(29)25-20/h16-17,20H,1-15,22H2,(H,23,27)(H,26,28)(H2,24,25,29)/t16-,17-,20+/m0/s1
• InChIKey: PSBJJOWIACLJAQ-ABSDTBQOSA-N
• XLogP: -0.73
• TPSA: 162.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 98590411) is 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide is NNC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21.

What is the InChIKey of 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is PSBJJOWIACLJAQ-ABSDTBQOSA-N. The full InChI is InChI=1S/C21H39N5O7S/c22-26-19(28)5-7-30-9-11-32-13-14-33-12-10-31-8-6-23-18(27)4-2-1-3-17-20-16(15-34-17)24-21(29)25-20/h16-17,20H,1-15,22H2,(H,23,27)(H,26,28)(H2,24,25,29)/t16-,17-,20+/m0/s1.

What are the key properties of 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 505.64 g/mol, XLogP of -0.73, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-(3-hydrazinyl-3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 98590411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).