cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate

C40H52N2O6 — CID 135928375

IUPACcyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCC(O)=C(/C=N/[C@@H](c1c(C)cc(C)cc1C)[C@@H](/N=C/C(C(=O)OC1CCCC1)=C(C)O)c1c(C)cc(C)cc1C)C(=O)OC1CCCC1
InChIInChI=1S/C40H52N2O6/c1-23-17-25(3)35(26(4)18-23)37(41-21-33(29(7)43)39(45)47-31-13-9-10-14-31)38(36-27(5)19-24(2)20-28(36)6)42-22-34(30(8)44)40(46)48-32-15-11-12-16-32/h17-22,31-32,37-38,43-44H,9-16H2,1-8H3/b33-29?,34-30?,41-21+,42-22+/t37-,38-/m0/s1
InChIKeyWRJOMGVNDDSVBL-INDKEOLDSA-N
MW656.86 g/mol
LogP9.10
Rot. Bonds11

About cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate

cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate (PubChem CID 135928375) has the molecular formula C40H52N2O6 and a molecular weight of 656.86 g/mol. Its IUPAC name is cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namecyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
PubChem CID135928375
Molecular FormulaC40H52N2O6
Molecular Weight656.86 g/mol
Exact Mass656.38
IUPAC Namecyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
SMILESCC(O)=C(/C=N/[C@@H](c1c(C)cc(C)cc1C)[C@@H](/N=C/C(C(=O)OC1CCCC1)=C(C)O)c1c(C)cc(C)cc1C)C(=O)OC1CCCC1
InChIInChI=1S/C40H52N2O6/c1-23-17-25(3)35(26(4)18-23)37(41-21-33(29(7)43)39(45)47-31-13-9-10-14-31)38(36-27(5)19-24(2)20-28(36)6)42-22-34(30(8)44)40(46)48-32-15-11-12-16-32/h17-22,31-32,37-38,43-44H,9-16H2,1-8H3/b33-29?,34-30?,41-21+,42-22+/t37-,38-/m0/s1
InChIKeyWRJOMGVNDDSVBL-INDKEOLDSA-N
XLogP9.10
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.86
LogP ≤ 59.10
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'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate?
The IUPAC name of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate (CID 135928375) is cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]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-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate?
The canonical SMILES for cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate is CC(O)=C(/C=N/[C@@H](c1c(C)cc(C)cc1C)[C@@H](/N=C/C(C(=O)OC1CCCC1)=C(C)O)c1c(C)cc(C)cc1C)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate?
The InChIKey is WRJOMGVNDDSVBL-INDKEOLDSA-N. The full InChI is InChI=1S/C40H52N2O6/c1-23-17-25(3)35(26(4)18-23)37(41-21-33(29(7)43)39(45)47-31-13-9-10-14-31)38(36-27(5)19-24(2)20-28(36)6)42-22-34(30(8)44)40(46)48-32-15-11-12-16-32/h17-22,31-32,37-38,43-44H,9-16H2,1-8H3/b33-29?,34-30?,41-21+,42-22+/t37-,38-/m0/s1.
What are the key properties of cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate?
cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-hydroxybut-2-enylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate has a molecular weight of 656.86 g/mol, XLogP of 9.10, 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-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135928375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).