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

C45H50N4O8S — CID 90666454

IUPAC(2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C45H50N4O8S/c1-7-54-40(50)27-56-43(52)30(3)21-29(2)22-34-28-58-42(47-34)39(23-31-17-19-35(20-18-31)55-26-32-13-9-8-10-14-32)48-41(51)38(49-44(53)57-45(4,5)6)24-33-25-46-37-16-12-11-15-36(33)37/h8-22,25,28,38-39,46H,7,23-24,26-27H2,1-6H3,(H,48,51)(H,49,53)/b29-22+,30-21-/t38-,39-/m0/s1
InChIKeyYXCUQFXFZJABNF-RCWCMSQGSA-N
MW806.98 g/mol
LogP8.20
Rot. Bonds17

About (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (PubChem CID 90666454) has the molecular formula C45H50N4O8S and a molecular weight of 806.98 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
PubChem CID90666454
Molecular FormulaC45H50N4O8S
Molecular Weight806.98 g/mol
Exact Mass806.33
IUPAC Name(2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
SMILESCCOC(=O)COC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C45H50N4O8S/c1-7-54-40(50)27-56-43(52)30(3)21-29(2)22-34-28-58-42(47-34)39(23-31-17-19-35(20-18-31)55-26-32-13-9-8-10-14-32)48-41(51)38(49-44(53)57-45(4,5)6)24-33-25-46-37-16-12-11-15-36(33)37/h8-22,25,28,38-39,46H,7,23-24,26-27H2,1-6H3,(H,48,51)(H,49,53)/b29-22+,30-21-/t38-,39-/m0/s1
InChIKeyYXCUQFXFZJABNF-RCWCMSQGSA-N
XLogP8.20
TPSA157.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.98
LogP ≤ 58.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate (CID 90666454) is (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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(=O)OC(C)(C)C)n1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate?
The InChIKey is YXCUQFXFZJABNF-RCWCMSQGSA-N. The full InChI is InChI=1S/C45H50N4O8S/c1-7-54-40(50)27-56-43(52)30(3)21-29(2)22-34-28-58-42(47-34)39(23-31-17-19-35(20-18-31)55-26-32-13-9-8-10-14-32)48-41(51)38(49-44(53)57-45(4,5)6)24-33-25-46-37-16-12-11-15-36(33)37/h8-22,25,28,38-39,46H,7,23-24,26-27H2,1-6H3,(H,48,51)(H,49,53)/b29-22+,30-21-/t38-,39-/m0/s1.
What are the key properties of (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]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)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate has a molecular weight of 806.98 g/mol, XLogP of 8.20, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) (2Z,4E)-5-[2-[(1S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate is sourced from PubChem (CID 90666454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).