cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate

C34H40N2O6 — CID 158609760

IUPACcyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCC(O)=C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(=O)OC1CCCC1)=C(C)O)c1ccccc1)C(=O)OC1CCCC1
InChIInChI=1S/C34H40N2O6/c1-23(37)29(33(39)41-27-17-9-10-18-27)21-35-31(25-13-5-3-6-14-25)32(26-15-7-4-8-16-26)36-22-30(24(2)38)34(40)42-28-19-11-12-20-28/h3-8,13-16,21-22,27-28,31-32,37-38H,9-12,17-20H2,1-2H3/b29-23?,30-24?,35-21+,36-22+/t31-,32-/m0/s1
InChIKeyAECQSLNCQIERHV-GOIMUJGMSA-N
MW572.70 g/mol
LogP7.25
Rot. Bonds11

About cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate

cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 158609760) has the molecular formula C34H40N2O6 and a molecular weight of 572.70 g/mol. Its IUPAC name is cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namecyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID158609760
Molecular FormulaC34H40N2O6
Molecular Weight572.70 g/mol
Exact Mass572.29
IUPAC Namecyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCC(O)=C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(=O)OC1CCCC1)=C(C)O)c1ccccc1)C(=O)OC1CCCC1
InChIInChI=1S/C34H40N2O6/c1-23(37)29(33(39)41-27-17-9-10-18-27)21-35-31(25-13-5-3-6-14-25)32(26-15-7-4-8-16-26)36-22-30(24(2)38)34(40)42-28-19-11-12-20-28/h3-8,13-16,21-22,27-28,31-32,37-38H,9-12,17-20H2,1-2H3/b29-23?,30-24?,35-21+,36-22+/t31-,32-/m0/s1
InChIKeyAECQSLNCQIERHV-GOIMUJGMSA-N
XLogP7.25
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.70
LogP ≤ 57.25
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 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate with MolForge

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Related Compounds

cyclopentyl (E)-2-[[(1R,2R)-2-[[(E)-2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene]amino]cyclohexyl]iminomethyl]-3-hydroxybut-2-enoate
CID 136864301
dicyclohexyl 2-phenylpropanedioate
CID 130210180
1-cyclopentyl-N-[2-(cyclopentylmethylideneamino)-1,2-diphenylethyl]methanimine
CID 22981639
benzyl 2-methylprop-2-enoate;cyclohexyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 70554494
bis(cyclohexyl 2-methylprop-2-enoate);terephthalic acid
CID 174502958
cyclopentyl N-(2-phenylpropyl)carbamate
CID 59093438
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
methyl (2R)-2-cyclohexyloxy-2-phenylacetate
CID 45114259
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
cyclohexyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 155077226
[(3S)-2-cyclopentyloxy-4-methylidenehex-1-en-3-yl]benzene
CID 145023247
cyclohexyl 3,3,3-trifluoro-2-phenylpropanoate
CID 142194176

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate (CID 158609760) is cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate is CC(O)=C(/C=N/[C@@H](c1ccccc1)[C@@H](/N=C/C(C(=O)OC1CCCC1)=C(C)O)c1ccccc1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is AECQSLNCQIERHV-GOIMUJGMSA-N. The full InChI is InChI=1S/C34H40N2O6/c1-23(37)29(33(39)41-27-17-9-10-18-27)21-35-31(25-13-5-3-6-14-25)32(26-15-7-4-8-16-26)36-22-30(24(2)38)34(40)42-28-19-11-12-20-28/h3-8,13-16,21-22,27-28,31-32,37-38H,9-12,17-20H2,1-2H3/b29-23?,30-24?,35-21+,36-22+/t31-,32-/m0/s1.
What are the key properties of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate?
cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 572.70 g/mol, XLogP of 7.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-diphenylethyl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 158609760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).