[(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate

C27H41NO7 — CID 44549995

IUPAC[(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CO1
InChIInChI=1S/C27H41NO7/c1-18(2)25(30)34-20(4)9-11-23(29)28-21-14-31-24(32-15-21)12-8-19(3)7-10-22-13-27(17-33-27)16-26(5,6)35-22/h7-11,18,20-22,24H,12-17H2,1-6H3,(H,28,29)/b10-7+,11-9-,19-8+/t20-,21?,22+,24?,27+/m0/s1
InChIKeyJJBLWJNSMZXGGR-JXZKWMNISA-N
MW491.63 g/mol
LogP3.61
Rot. Bonds9

About [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate

[(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate (PubChem CID 44549995) has the molecular formula C27H41NO7 and a molecular weight of 491.63 g/mol. Its IUPAC name is [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
PubChem CID44549995
Molecular FormulaC27H41NO7
Molecular Weight491.63 g/mol
Exact Mass491.29
IUPAC Name[(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CO1
InChIInChI=1S/C27H41NO7/c1-18(2)25(30)34-20(4)9-11-23(29)28-21-14-31-24(32-15-21)12-8-19(3)7-10-22-13-27(17-33-27)16-26(5,6)35-22/h7-11,18,20-22,24H,12-17H2,1-6H3,(H,28,29)/b10-7+,11-9-,19-8+/t20-,21?,22+,24?,27+/m0/s1
InChIKeyJJBLWJNSMZXGGR-JXZKWMNISA-N
XLogP3.61
TPSA95.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]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-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate?
The IUPAC name of [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate (CID 44549995) is [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate.
What is the SMILES notation for [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate?
The canonical SMILES for [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate is CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1OCC(NC(=O)/C=C\[C@H](C)OC(=O)C(C)C)CO1.
What is the InChIKey of [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate?
The InChIKey is JJBLWJNSMZXGGR-JXZKWMNISA-N. The full InChI is InChI=1S/C27H41NO7/c1-18(2)25(30)34-20(4)9-11-23(29)28-21-14-31-24(32-15-21)12-8-19(3)7-10-22-13-27(17-33-27)16-26(5,6)35-22/h7-11,18,20-22,24H,12-17H2,1-6H3,(H,28,29)/b10-7+,11-9-,19-8+/t20-,21?,22+,24?,27+/m0/s1.
What are the key properties of [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate?
[(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate has a molecular weight of 491.63 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[2-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]-1,3-dioxan-5-yl]amino]-5-oxopent-3-en-2-yl] 2-methylpropanoate is sourced from PubChem (CID 44549995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).