(2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

C42H44N4O7S — CID 90666456

About (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate

(2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 90666456) has the molecular formula C42H44N4O7S and a molecular weight of 748.90 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

Molecular Properties

• Compound Name: (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• PubChem CID: 90666456
• Molecular Formula: C42H44N4O7S
• Molecular Weight: 748.90 g/mol
• Exact Mass: 748.29
• IUPAC Name: (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
• SMILES: CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)n1
• InChI: InChI=1S/C42H44N4O7S/c1-5-51-39(48)25-53-42(50)28(3)19-27(2)20-33-26-54-41(45-33)38(21-30-15-17-34(18-16-30)52-24-31-11-7-6-8-12-31)46-40(49)37(44-29(4)47)22-32-23-43-36-14-10-9-13-35(32)36/h6-20,23,26,37-38,43H,5,21-22,24-25H2,1-4H3,(H,44,47)(H,46,49)/b27-20+,28-19-/t37-,38-/m0/s1
• InChIKey: XCEMDNWFPKFAJE-JAXFUOGBSA-N
• XLogP: 6.81
• TPSA: 148.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.90
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The IUPAC name of (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 90666456) is (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate.

What is the SMILES notation for (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The canonical SMILES for (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is CCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)n1.

What is the InChIKey of (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

The InChIKey is XCEMDNWFPKFAJE-JAXFUOGBSA-N. The full InChI is InChI=1S/C42H44N4O7S/c1-5-51-39(48)25-53-42(50)28(3)19-27(2)20-33-26-54-41(45-33)38(21-30-15-17-34(18-16-30)52-24-31-11-7-6-8-12-31)46-40(49)37(44-29(4)47)22-32-23-43-36-14-10-9-13-35(32)36/h6-20,23,26,37-38,43H,5,21-22,24-25H2,1-4H3,(H,44,47)(H,46,49)/b27-20+,28-19-/t37-,38-/m0/s1.

What are the key properties of (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?

(2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 748.90 g/mol, XLogP of 6.81, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 90666456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).