(5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate

C37H46N2O7S — CID 90666453

About (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate

(5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate (PubChem CID 90666453) has the molecular formula C37H46N2O7S and a molecular weight of 662.85 g/mol. Its IUPAC name is (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate.

Molecular Properties

• Compound Name: (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
• PubChem CID: 90666453
• Molecular Formula: C37H46N2O7S
• Molecular Weight: 662.85 g/mol
• Exact Mass: 662.30
• IUPAC Name: (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate
• SMILES: CCOC(=O)CCCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C37H46N2O7S/c1-7-43-33(40)15-11-12-20-44-35(41)27(3)21-26(2)22-30-25-47-34(38-30)32(39-36(42)46-37(4,5)6)23-28-16-18-31(19-17-28)45-24-29-13-9-8-10-14-29/h8-10,13-14,16-19,21-22,25,32H,7,11-12,15,20,23-24H2,1-6H3,(H,39,42)/b26-22+,27-21-/t32-/m0/s1
• InChIKey: GQAGWKNKHHXSKY-PLXDIGBBSA-N
• XLogP: 8.16
• TPSA: 113.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.85
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?

The IUPAC name of (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate (CID 90666453) is (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate.

What is the SMILES notation for (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?

The canonical SMILES for (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate is CCOC(=O)CCCCOC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?

The InChIKey is GQAGWKNKHHXSKY-PLXDIGBBSA-N. The full InChI is InChI=1S/C37H46N2O7S/c1-7-43-33(40)15-11-12-20-44-35(41)27(3)21-26(2)22-30-25-47-34(38-30)32(39-36(42)46-37(4,5)6)23-28-16-18-31(19-17-28)45-24-29-13-9-8-10-14-29/h8-10,13-14,16-19,21-22,25,32H,7,11-12,15,20,23-24H2,1-6H3,(H,39,42)/b26-22+,27-21-/t32-/m0/s1.

What are the key properties of (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate?

(5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate has a molecular weight of 662.85 g/mol, XLogP of 8.16, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-ethoxy-5-oxopentyl) (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]penta-2,4-dienoate is sourced from PubChem (CID 90666453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).