[5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C36H49F2N3O8 — CID 123503817

About [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 123503817) has the molecular formula C36H49F2N3O8 and a molecular weight of 689.80 g/mol. Its IUPAC name is [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 123503817
• Molecular Formula: C36H49F2N3O8
• Molecular Weight: 689.80 g/mol
• Exact Mass: 689.35
• IUPAC Name: [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• SMILES: CC(=O)OC(C)C=CC(=O)NC1CC(C)C(CC=C(C)C=CC2OC(CC(=O)NCc3ccc(N)c(C(F)F)c3)CC3(CO3)C2O)OC1C
• InChI: InChI=1S/C36H49F2N3O8/c1-20(6-11-30-21(2)14-29(23(4)48-30)41-32(43)13-8-22(3)47-24(5)42)7-12-31-34(45)36(19-46-36)17-26(49-31)16-33(44)40-18-25-9-10-28(39)27(15-25)35(37)38/h6-10,12-13,15,21-23,26,29-31,34-35,45H,11,14,16-19,39H2,1-5H3,(H,40,44)(H,41,43)
• InChIKey: ULMOTBMVCRUTBZ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 161.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	689.80
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 123503817) is [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is CC(=O)OC(C)C=CC(=O)NC1CC(C)C(CC=C(C)C=CC2OC(CC(=O)NCc3ccc(N)c(C(F)F)c3)CC3(CO3)C2O)OC1C.

What is the InChIKey of [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is ULMOTBMVCRUTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49F2N3O8/c1-20(6-11-30-21(2)14-29(23(4)48-30)41-32(43)13-8-22(3)47-24(5)42)7-12-31-34(45)36(19-46-36)17-26(49-31)16-33(44)40-18-25-9-10-28(39)27(15-25)35(37)38/h6-10,12-13,15,21-23,26,29-31,34-35,45H,11,14,16-19,39H2,1-5H3,(H,40,44)(H,41,43).

What are the key properties of [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 689.80 g/mol, XLogP of 4.20, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[6-[5-[7-[2-[[4-amino-3-(difluoromethyl)phenyl]methylamino]-2-oxoethyl]-4-hydroxy-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 123503817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).