ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C35H42N2O4S — CID 90717488

About ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 90717488) has the molecular formula C35H42N2O4S and a molecular weight of 586.80 g/mol. Its IUPAC name is ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 90717488
• Molecular Formula: C35H42N2O4S
• Molecular Weight: 586.80 g/mol
• Exact Mass: 586.29
• IUPAC Name: ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• SMILES: CCOC(=O)C(C)=CC(C)=Cc1nc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)sc1C
• InChI: InChI=1S/C35H42N2O4S/c1-5-40-35(39)25(3)20-24(2)21-31-26(4)42-34(37-31)32(36-33(38)29-14-10-7-11-15-29)22-27-16-18-30(19-17-27)41-23-28-12-8-6-9-13-28/h6,8-9,12-13,16-21,29,32H,5,7,10-11,14-15,22-23H2,1-4H3,(H,36,38)/t32-/m0/s1
• InChIKey: BLVJIXGWEDBSMD-YTTGMZPUSA-N
• XLogP: 7.92
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.80
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The IUPAC name of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 90717488) is ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

What is the SMILES notation for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The canonical SMILES for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)C(C)=CC(C)=Cc1nc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C2CCCCC2)sc1C.

What is the InChIKey of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The InChIKey is BLVJIXGWEDBSMD-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H42N2O4S/c1-5-40-35(39)25(3)20-24(2)21-31-26(4)42-34(37-31)32(36-33(38)29-14-10-7-11-15-29)22-27-16-18-30(19-17-27)41-23-28-12-8-6-9-13-28/h6,8-9,12-13,16-21,29,32H,5,7,10-11,14-15,22-23H2,1-4H3,(H,36,38)/t32-/m0/s1.

What are the key properties of ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 586.80 g/mol, XLogP of 7.92, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-5-methyl-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 90717488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).