benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate

C29H37F3N4O9 — CID 171558394

About benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate

benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate (PubChem CID 171558394) has the molecular formula C29H37F3N4O9 and a molecular weight of 642.63 g/mol. Its IUPAC name is benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

• Compound Name: benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate
• PubChem CID: 171558394
• Molecular Formula: C29H37F3N4O9
• Molecular Weight: 642.63 g/mol
• Exact Mass: 642.25
• IUPAC Name: benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCCOCC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H37F3N4O9/c1-28(2)44-26-20(35-23-14-33-13-22(36-23)29(30,31)32)16-42-21(27(26)45-28)12-34-24(37)17-40-10-8-39-9-11-41-18-25(38)43-15-19-6-4-3-5-7-19/h3-7,13-14,20-21,26-27H,8-12,15-18H2,1-2H3,(H,34,37)(H,35,36)/t20-,21+,26+,27-/m0/s1
• InChIKey: YLONQDVHEOZIOU-BEYVDOMISA-N
• XLogP: 2.10
• TPSA: 148.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate?

The IUPAC name of benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate (CID 171558394) is benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate.

What is the SMILES notation for benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate?

The canonical SMILES for benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCCOCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate?

The InChIKey is YLONQDVHEOZIOU-BEYVDOMISA-N. The full InChI is InChI=1S/C29H37F3N4O9/c1-28(2)44-26-20(35-23-14-33-13-22(36-23)29(30,31)32)16-42-21(27(26)45-28)12-34-24(37)17-40-10-8-39-9-11-41-18-25(38)43-15-19-6-4-3-5-7-19/h3-7,13-14,20-21,26-27H,8-12,15-18H2,1-2H3,(H,34,37)(H,35,36)/t20-,21+,26+,27-/m0/s1.

What are the key properties of benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate?

benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate has a molecular weight of 642.63 g/mol, XLogP of 2.10, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-[2-[2-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 171558394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).