ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C35H42N2O4S — CID 25013667

IUPACethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CC2CCCCC2)n1
InChIInChI=1S/C35H42N2O4S/c1-4-40-35(39)26(3)19-25(2)20-30-24-42-34(36-30)32(37-33(38)22-27-11-7-5-8-12-27)21-28-15-17-31(18-16-28)41-23-29-13-9-6-10-14-29/h6,9-10,13-20,24,27,32H,4-5,7-8,11-12,21-23H2,1-3H3,(H,37,38)/b25-20+,26-19-/t32-/m0/s1
InChIKeyVJIQKSVDVZQEEF-AOWJPKAVSA-N
MW586.80 g/mol
LogP8.01
Rot. Bonds13

About ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 25013667) has the molecular formula C35H42N2O4S and a molecular weight of 586.80 g/mol. Its IUPAC name is ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
PubChem CID25013667
Molecular FormulaC35H42N2O4S
Molecular Weight586.80 g/mol
Exact Mass586.29
IUPAC Nameethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CC2CCCCC2)n1
InChIInChI=1S/C35H42N2O4S/c1-4-40-35(39)26(3)19-25(2)20-30-24-42-34(36-30)32(37-33(38)22-27-11-7-5-8-12-27)21-28-15-17-31(18-16-28)41-23-29-13-9-6-10-14-29/h6,9-10,13-20,24,27,32H,4-5,7-8,11-12,21-23H2,1-3H3,(H,37,38)/b25-20+,26-19-/t32-/m0/s1
InChIKeyVJIQKSVDVZQEEF-AOWJPKAVSA-N
XLogP8.01
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 58.01
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 25013667) is ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)CC2CCCCC2)n1.
What is the InChIKey of ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is VJIQKSVDVZQEEF-AOWJPKAVSA-N. The full InChI is InChI=1S/C35H42N2O4S/c1-4-40-35(39)26(3)19-25(2)20-30-24-42-34(36-30)32(37-33(38)22-27-11-7-5-8-12-27)21-28-15-17-31(18-16-28)41-23-29-13-9-6-10-14-29/h6,9-10,13-20,24,27,32H,4-5,7-8,11-12,21-23H2,1-3H3,(H,37,38)/b25-20+,26-19-/t32-/m0/s1.
What are the key properties of ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 586.80 g/mol, XLogP of 8.01, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 25013667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).