methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate

C26H35F5N4O6S — CID 102174781

About methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate

methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate (PubChem CID 102174781) has the molecular formula C26H35F5N4O6S and a molecular weight of 626.65 g/mol. Its IUPAC name is methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate
• PubChem CID: 102174781
• Molecular Formula: C26H35F5N4O6S
• Molecular Weight: 626.65 g/mol
• Exact Mass: 626.22
• IUPAC Name: methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate
• SMILES: COC(=O)CN(CCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)Cc1c(F)c(F)c(F)c(F)c1F
• InChI: InChI=1S/C26H35F5N4O6S/c1-39-19(37)13-35(12-15-20(27)22(29)24(31)23(30)21(15)28)7-9-41-11-10-40-8-6-32-18(36)5-3-2-4-17-25-16(14-42-17)33-26(38)34-25/h16-17,25H,2-14H2,1H3,(H,32,36)(H2,33,34,38)
• InChIKey: PSFXJUZZPCVNCQ-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 118.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.65
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate?

The IUPAC name of methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate (CID 102174781) is methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate.

What is the SMILES notation for methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate?

The canonical SMILES for methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate is COC(=O)CN(CCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21)Cc1c(F)c(F)c(F)c(F)c1F.

What is the InChIKey of methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate?

The InChIKey is PSFXJUZZPCVNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F5N4O6S/c1-39-19(37)13-35(12-15-20(27)22(29)24(31)23(30)21(15)28)7-9-41-11-10-40-8-6-32-18(36)5-3-2-4-17-25-16(14-42-17)33-26(38)34-25/h16-17,25H,2-14H2,1H3,(H,32,36)(H2,33,34,38).

What are the key properties of methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate?

methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate has a molecular weight of 626.65 g/mol, XLogP of 2.23, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethyl-[(2,3,4,5,6-pentafluorophenyl)methyl]amino]acetate is sourced from PubChem (CID 102174781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).