[(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate

C28H43NO5 — CID 88928547

IUPAC[(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
SMILESCC(/C=C/[C@H]1OCC[C@@]2(CO2)[C@@H]1C)=C\CC1CCC(NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CC1
InChIInChI=1S/C28H43NO5/c1-19(2)27(31)34-21(4)8-15-26(30)29-24-12-10-23(11-13-24)9-6-20(3)7-14-25-22(5)28(18-33-28)16-17-32-25/h6-8,14-15,19,21-25H,9-13,16-18H2,1-5H3,(H,29,30)/b14-7+,15-8-,20-6+/t21-,22+,23?,24?,25+,28+/m0/s1
InChIKeyGKISASMWNDVFIK-GRFITDPGSA-N
MW473.65 g/mol
LogP4.89
Rot. Bonds9

About [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate

[(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate (PubChem CID 88928547) has the molecular formula C28H43NO5 and a molecular weight of 473.65 g/mol. Its IUPAC name is [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
PubChem CID88928547
Molecular FormulaC28H43NO5
Molecular Weight473.65 g/mol
Exact Mass473.31
IUPAC Name[(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
SMILESCC(/C=C/[C@H]1OCC[C@@]2(CO2)[C@@H]1C)=C\CC1CCC(NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CC1
InChIInChI=1S/C28H43NO5/c1-19(2)27(31)34-21(4)8-15-26(30)29-24-12-10-23(11-13-24)9-6-20(3)7-14-25-22(5)28(18-33-28)16-17-32-25/h6-8,14-15,19,21-25H,9-13,16-18H2,1-5H3,(H,29,30)/b14-7+,15-8-,20-6+/t21-,22+,23?,24?,25+,28+/m0/s1
InChIKeyGKISASMWNDVFIK-GRFITDPGSA-N
XLogP4.89
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.65
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate?
The IUPAC name of [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate (CID 88928547) is [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate?
The canonical SMILES for [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate is CC(/C=C/[C@H]1OCC[C@@]2(CO2)[C@@H]1C)=C\CC1CCC(NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CC1.
What is the InChIKey of [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate?
The InChIKey is GKISASMWNDVFIK-GRFITDPGSA-N. The full InChI is InChI=1S/C28H43NO5/c1-19(2)27(31)34-21(4)8-15-26(30)29-24-12-10-23(11-13-24)9-6-20(3)7-14-25-22(5)28(18-33-28)16-17-32-25/h6-8,14-15,19,21-25H,9-13,16-18H2,1-5H3,(H,29,30)/b14-7+,15-8-,20-6+/t21-,22+,23?,24?,25+,28+/m0/s1.
What are the key properties of [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate?
[(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate has a molecular weight of 473.65 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[4-[(2E,4E)-3-methyl-5-[(3S,4R,5R)-4-methyl-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate is sourced from PubChem (CID 88928547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).