[5-[[6-[5-[7-[2-[(4-amino-3-fluorophenyl)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

C35H48FN3O8 — CID 123230279

About [5-[[6-[5-[7-[2-[(4-amino-3-fluorophenyl)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-fluorophenyl)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 123230279) has the molecular formula C35H48FN3O8 and a molecular weight of 657.78 g/mol. Its IUPAC name is [5-[[6-[5-[7-[2-[(4-amino-3-fluorophenyl)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-fluorophenyl)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: 123230279
• Molecular Formula: C35H48FN3O8
• Molecular Weight: 657.78 g/mol
• Exact Mass: 657.34
• IUPAC Name: [5-[[6-[5-[7-[2-[(4-amino-3-fluorophenyl)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(F)c3)CC3(CO3)C2O)OC1C
• InChI: InChI=1S/C35H48FN3O8/c1-20(6-11-30-21(2)14-29(23(4)46-30)39-32(41)13-8-22(3)45-24(5)40)7-12-31-34(43)35(19-44-35)17-26(47-31)16-33(42)38-18-25-9-10-28(37)27(36)15-25/h6-10,12-13,15,21-23,26,29-31,34,43H,11,14,16-19,37H2,1-5H3,(H,38,42)(H,39,41)
• InChIKey: MCYNBUGTESDKBN-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 161.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.78
LogP ≤ 5	3.40
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-fluorophenyl)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-fluorophenyl)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 123230279) is [5-[[6-[5-[7-[2-[(4-amino-3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(F)c3)CC3(CO3)C2O)OC1C.

What is the InChIKey of [5-[[6-[5-[7-[2-[(4-amino-3-fluorophenyl)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 MCYNBUGTESDKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48FN3O8/c1-20(6-11-30-21(2)14-29(23(4)46-30)39-32(41)13-8-22(3)45-24(5)40)7-12-31-34(43)35(19-44-35)17-26(47-31)16-33(42)38-18-25-9-10-28(37)27(36)15-25/h6-10,12-13,15,21-23,26,29-31,34,43H,11,14,16-19,37H2,1-5H3,(H,38,42)(H,39,41).

What are the key properties of [5-[[6-[5-[7-[2-[(4-amino-3-fluorophenyl)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-fluorophenyl)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 657.78 g/mol, XLogP of 3.40, 12 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-fluorophenyl)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 123230279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).