cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate

C26H38N2O6 — CID 136864301

IUPACcyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(/C=N/[C@@H]1CCCC[C@H]1/N=C/C(C(=O)OC1CCCC1)=C(/C)O)C(=O)OC1CCCC1
InChIInChI=1S/C26H38N2O6/c1-17(29)21(25(31)33-19-9-3-4-10-19)15-27-23-13-7-8-14-24(23)28-16-22(18(2)30)26(32)34-20-11-5-6-12-20/h15-16,19-20,23-24,29-30H,3-14H2,1-2H3/b21-17+,22-18+,27-15+,28-16+/t23-,24-/m1/s1
InChIKeyYGKPJDIYGGQWDV-LVEKAFCLSA-N
MW474.60 g/mol
LogP5.07
Rot. Bonds8

About cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate

cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 136864301) has the molecular formula C26H38N2O6 and a molecular weight of 474.60 g/mol. Its IUPAC name is cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namecyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID136864301
Molecular FormulaC26H38N2O6
Molecular Weight474.60 g/mol
Exact Mass474.27
IUPAC Namecyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(/C=N/[C@@H]1CCCC[C@H]1/N=C/C(C(=O)OC1CCCC1)=C(/C)O)C(=O)OC1CCCC1
InChIInChI=1S/C26H38N2O6/c1-17(29)21(25(31)33-19-9-3-4-10-19)15-27-23-13-7-8-14-24(23)28-16-22(18(2)30)26(32)34-20-11-5-6-12-20/h15-16,19-20,23-24,29-30H,3-14H2,1-2H3/b21-17+,22-18+,27-15+,28-16+/t23-,24-/m1/s1
InChIKeyYGKPJDIYGGQWDV-LVEKAFCLSA-N
XLogP5.07
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 135430182
hexyl (Z)-2-[[(1S,2R)-2-[[(E)-2-hexoxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177483286
cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 158609760
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
dicycloheptyl (Z)-2-methylbut-2-enedioate
CID 135353626
cyclohexyl 2-hydroxybut-2-enoate
CID 141455466
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclopentyl 2,3-dimethylbut-2-enoate
CID 131134401
cyclohexyl (Z)-3-hydroxybut-2-enoate
CID 54717694
(Z)-3-cyclohexyloxybut-2-enoic acid
CID 143682110
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate (CID 136864301) is cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate is C/C(O)=C(/C=N/[C@@H]1CCCC[C@H]1/N=C/C(C(=O)OC1CCCC1)=C(/C)O)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is YGKPJDIYGGQWDV-LVEKAFCLSA-N. The full InChI is InChI=1S/C26H38N2O6/c1-17(29)21(25(31)33-19-9-3-4-10-19)15-27-23-13-7-8-14-24(23)28-16-22(18(2)30)26(32)34-20-11-5-6-12-20/h15-16,19-20,23-24,29-30H,3-14H2,1-2H3/b21-17+,22-18+,27-15+,28-16+/t23-,24-/m1/s1.
What are the key properties of cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate?
cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 474.60 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 136864301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).