ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate

C39H49N3O8 — CID 46867463

IUPACethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1coc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)n1
InChIInChI=1S/C39H49N3O8/c1-9-26(4)33(42-38(46)50-39(6,7)8)34(43)35(44)41-32(22-28-16-18-31(19-17-28)48-23-29-14-12-11-13-15-29)36-40-30(24-49-36)21-25(3)20-27(5)37(45)47-10-2/h11-21,24,26,32-33H,9-10,22-23H2,1-8H3,(H,41,44)(H,42,46)/b25-21+,27-20-/t26-,32-,33-/m0/s1
InChIKeyFPUURNWBZUYSAJ-SEHOUYCFSA-N
MW687.83 g/mol
LogP7.07
Rot. Bonds16

About ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate

ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate (PubChem CID 46867463) has the molecular formula C39H49N3O8 and a molecular weight of 687.83 g/mol. Its IUPAC name is ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate
PubChem CID46867463
Molecular FormulaC39H49N3O8
Molecular Weight687.83 g/mol
Exact Mass687.35
IUPAC Nameethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C\C(C)=C\c1coc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)n1
InChIInChI=1S/C39H49N3O8/c1-9-26(4)33(42-38(46)50-39(6,7)8)34(43)35(44)41-32(22-28-16-18-31(19-17-28)48-23-29-14-12-11-13-15-29)36-40-30(24-49-36)21-25(3)20-27(5)37(45)47-10-2/h11-21,24,26,32-33H,9-10,22-23H2,1-8H3,(H,41,44)(H,42,46)/b25-21+,27-20-/t26-,32-,33-/m0/s1
InChIKeyFPUURNWBZUYSAJ-SEHOUYCFSA-N
XLogP7.07
TPSA146.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.83
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate with MolForge

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Related Compounds

methyl 2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazole-4-carboxylate
CID 46867725
tert-butyl N-[(1S)-1-[4-[(E)-2-methyl-3-oxoprop-1-enyl]-1,3-oxazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamate
CID 46867329
(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
ethyl (2Z,4E)-5-[2-[(1S)-1-[[(1S)-1-[4-[(1E,3Z)-5-ethoxy-2,4-dimethyl-5-oxopenta-1,3-dienyl]-1,3-thiazol-2-yl]-2-(4-phenylmethoxyphenyl)ethyl]carbamoylamino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 59439487
ethyl (2Z,4E)-5-[2-[(1S)-1-(3,3-dimethylbutanoylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25012698
ethyl (2Z,4E)-5-[2-[1-[(1-hydroxy-2-phenylethyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468962
ethyl 5-[2-[(1S)-1-[[2-(4-fluorophenyl)-2-oxoacetyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 91582391
methyl 3-[[(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-dienoyl]amino]propanoate
CID 90666450
ethyl (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10688098
ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468922
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2R)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 129431259

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate (CID 46867463) is ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate is CCOC(=O)/C(C)=C\C(C)=C\c1coc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)CC)n1.
What is the InChIKey of ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate?
The InChIKey is FPUURNWBZUYSAJ-SEHOUYCFSA-N. The full InChI is InChI=1S/C39H49N3O8/c1-9-26(4)33(42-38(46)50-39(6,7)8)34(43)35(44)41-32(22-28-16-18-31(19-17-28)48-23-29-14-12-11-13-15-29)36-40-30(24-49-36)21-25(3)20-27(5)37(45)47-10-2/h11-21,24,26,32-33H,9-10,22-23H2,1-8H3,(H,41,44)(H,42,46)/b25-21+,27-20-/t26-,32-,33-/m0/s1.
What are the key properties of ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate?
ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate has a molecular weight of 687.83 g/mol, XLogP of 7.07, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2,4-dimethyl-5-[2-[(1S)-1-[[(3S,4S)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoyl]amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-oxazol-4-yl]penta-2,4-dienoate is sourced from PubChem (CID 46867463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).