[5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

C33H50N2O8 — CID 123162709

About [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

[5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (PubChem CID 123162709) has the molecular formula C33H50N2O8 and a molecular weight of 602.77 g/mol. Its IUPAC name is [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

Molecular Properties

• Compound Name: [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
• PubChem CID: 123162709
• Molecular Formula: C33H50N2O8
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.36
• IUPAC Name: [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-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=CC2CC3(CO3)CC(CC(=O)NC(C)(C)C(C)=O)O2)OC1C
• InChI: InChI=1S/C33H50N2O8/c1-20(9-12-26-17-33(19-40-33)18-27(43-26)16-31(39)35-32(7,8)24(5)36)10-13-29-21(2)15-28(23(4)42-29)34-30(38)14-11-22(3)41-25(6)37/h9-12,14,21-23,26-29H,13,15-19H2,1-8H3,(H,34,38)(H,35,39)
• InChIKey: QKMPNHNQNZCIOP-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 132.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The IUPAC name of [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate (CID 123162709) is [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate.

What is the SMILES notation for [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The canonical SMILES for [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-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=CC2CC3(CO3)CC(CC(=O)NC(C)(C)C(C)=O)O2)OC1C.

What is the InChIKey of [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

The InChIKey is QKMPNHNQNZCIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O8/c1-20(9-12-26-17-33(19-40-33)18-27(43-26)16-31(39)35-32(7,8)24(5)36)10-13-29-21(2)15-28(23(4)42-29)34-30(38)14-11-22(3)41-25(6)37/h9-12,14,21-23,26-29H,13,15-19H2,1-8H3,(H,34,38)(H,35,39).

What are the key properties of [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate?

[5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate has a molecular weight of 602.77 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[2,5-dimethyl-6-[3-methyl-5-[7-[2-[(2-methyl-3-oxobutan-2-yl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate is sourced from PubChem (CID 123162709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).