[(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

C16H31N7O4S — CID 139989803

About [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate

[(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 139989803) has the molecular formula C16H31N7O4S and a molecular weight of 417.54 g/mol. Its IUPAC name is [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

• Compound Name: [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
• PubChem CID: 139989803
• Molecular Formula: C16H31N7O4S
• Molecular Weight: 417.54 g/mol
• Exact Mass: 417.22
• IUPAC Name: [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate
• SMILES: NNC(=O)CCCCCNOC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N(NN)[C@H]21
• InChI: InChI=1S/C16H31N7O4S/c17-21-13(24)7-2-1-5-9-19-27-14(25)8-4-3-6-12-15-11(10-28-12)20-16(26)23(15)22-18/h11-12,15,19,22H,1-10,17-18H2,(H,20,26)(H,21,24)/t11-,12-,15-/m1/s1
• InChIKey: OVJQBMOLNMDRMS-LALPHHSUSA-N
• XLogP: -0.60
• TPSA: 163.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.54
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	6
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 [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate?

The IUPAC name of [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate (CID 139989803) is [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate.

What is the SMILES notation for [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate?

The canonical SMILES for [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate is NNC(=O)CCCCCNOC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N(NN)[C@H]21.

What is the InChIKey of [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate?

The InChIKey is OVJQBMOLNMDRMS-LALPHHSUSA-N. The full InChI is InChI=1S/C16H31N7O4S/c17-21-13(24)7-2-1-5-9-19-27-14(25)8-4-3-6-12-15-11(10-28-12)20-16(26)23(15)22-18/h11-12,15,19,22H,1-10,17-18H2,(H,20,26)(H,21,24)/t11-,12-,15-/m1/s1.

What are the key properties of [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate?

[(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 417.54 g/mol, XLogP of -0.60, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6-hydrazinyl-6-oxohexyl)amino] 5-[(3aR,4R,6aS)-3-hydrazinyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 139989803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).