benzyl N-[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]ethyl]carbamate

C28H36F3N5O8 — CID 171557080

About benzyl N-[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]ethyl]carbamate

benzyl N-[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]ethyl]carbamate (PubChem CID 171557080) has the molecular formula C28H36F3N5O8 and a molecular weight of 627.62 g/mol. Its IUPAC name is benzyl N-[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]ethyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[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]ethyl]carbamate
• PubChem CID: 171557080
• Molecular Formula: C28H36F3N5O8
• Molecular Weight: 627.62 g/mol
• Exact Mass: 627.25
• IUPAC Name: benzyl N-[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]ethyl]carbamate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H36F3N5O8/c1-27(2)43-24-19(35-22-14-32-13-21(36-22)28(29,30)31)16-41-20(25(24)44-27)12-34-23(37)17-40-11-10-39-9-8-33-26(38)42-15-18-6-4-3-5-7-18/h3-7,13-14,19-20,24-25H,8-12,15-17H2,1-2H3,(H,33,38)(H,34,37)(H,35,36)/t19-,20+,24+,25-/m0/s1
• InChIKey: HLGMECIVFCZBJJ-QDPPLXMDSA-N
• XLogP: 2.27
• TPSA: 151.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.62
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[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]ethyl]carbamate?

The IUPAC name of benzyl N-[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]ethyl]carbamate (CID 171557080) is benzyl N-[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]ethyl]carbamate.

What is the SMILES notation for benzyl N-[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]ethyl]carbamate?

The canonical SMILES for benzyl N-[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]ethyl]carbamate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](Nc1cncc(C(F)(F)F)n1)CO[C@@H]2CNC(=O)COCCOCCNC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[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]ethyl]carbamate?

The InChIKey is HLGMECIVFCZBJJ-QDPPLXMDSA-N. The full InChI is InChI=1S/C28H36F3N5O8/c1-27(2)43-24-19(35-22-14-32-13-21(36-22)28(29,30)31)16-41-20(25(24)44-27)12-34-23(37)17-40-11-10-39-9-8-33-26(38)42-15-18-6-4-3-5-7-18/h3-7,13-14,19-20,24-25H,8-12,15-17H2,1-2H3,(H,33,38)(H,34,37)(H,35,36)/t19-,20+,24+,25-/m0/s1.

What are the key properties of benzyl N-[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]ethyl]carbamate?

benzyl N-[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]ethyl]carbamate has a molecular weight of 627.62 g/mol, XLogP of 2.27, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[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]ethyl]carbamate is sourced from PubChem (CID 171557080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).