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

C31H44N2O5 — CID 44549744

IUPAC[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1CCC(NC(=O)/C=C\[C@H](C)OC(=O)c2cccn2C)CC1
InChIInChI=1S/C31H44N2O5/c1-22(9-16-26-19-31(21-36-31)20-30(3,4)38-26)8-11-24-12-14-25(15-13-24)32-28(34)17-10-23(2)37-29(35)27-7-6-18-33(27)5/h6-10,16-18,23-26H,11-15,19-21H2,1-5H3,(H,32,34)/b16-9+,17-10-,22-8+/t23-,24?,25?,26+,31+/m0/s1
InChIKeyIDQVJLKNSMAELI-JZGUDSGRSA-N
MW524.70 g/mol
LogP5.42
Rot. Bonds9

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

[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate (PubChem CID 44549744) has the molecular formula C31H44N2O5 and a molecular weight of 524.70 g/mol. Its IUPAC name is [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate
PubChem CID44549744
Molecular FormulaC31H44N2O5
Molecular Weight524.70 g/mol
Exact Mass524.33
IUPAC Name[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate
SMILESCC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1CCC(NC(=O)/C=C\[C@H](C)OC(=O)c2cccn2C)CC1
InChIInChI=1S/C31H44N2O5/c1-22(9-16-26-19-31(21-36-31)20-30(3,4)38-26)8-11-24-12-14-25(15-13-24)32-28(34)17-10-23(2)37-29(35)27-7-6-18-33(27)5/h6-10,16-18,23-26H,11-15,19-21H2,1-5H3,(H,32,34)/b16-9+,17-10-,22-8+/t23-,24?,25?,26+,31+/m0/s1
InChIKeyIDQVJLKNSMAELI-JZGUDSGRSA-N
XLogP5.42
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate (CID 44549744) is [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate is CC(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\CC1CCC(NC(=O)/C=C\[C@H](C)OC(=O)c2cccn2C)CC1.
What is the InChIKey of [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate?
The InChIKey is IDQVJLKNSMAELI-JZGUDSGRSA-N. The full InChI is InChI=1S/C31H44N2O5/c1-22(9-16-26-19-31(21-36-31)20-30(3,4)38-26)8-11-24-12-14-25(15-13-24)32-28(34)17-10-23(2)37-29(35)27-7-6-18-33(27)5/h6-10,16-18,23-26H,11-15,19-21H2,1-5H3,(H,32,34)/b16-9+,17-10-,22-8+/t23-,24?,25?,26+,31+/m0/s1.
What are the key properties of [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate?
[(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate has a molecular weight of 524.70 g/mol, XLogP of 5.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2S)-5-[[4-[(2E,4E)-5-[(3R,7S)-5,5-dimethyl-1,6-dioxaspiro[2.5]octan-7-yl]-3-methylpenta-2,4-dienyl]cyclohexyl]amino]-5-oxopent-3-en-2-yl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 44549744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).