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

C34H41N3O6S — CID 90666450

IUPACmethyl 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
SMILESCOC(=O)CCNC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C34H41N3O6S/c1-23(18-24(2)31(39)35-17-16-30(38)41-6)19-27-22-44-32(36-27)29(37-33(40)43-34(3,4)5)20-25-12-14-28(15-13-25)42-21-26-10-8-7-9-11-26/h7-15,18-19,22,29H,16-17,20-21H2,1-6H3,(H,35,39)(H,37,40)/b23-19+,24-18-/t29-/m0/s1
InChIKeyAZSSZLKYGUHJOU-QJPLGKTASA-N
MW619.78 g/mol
LogP6.56
Rot. Bonds13

About 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

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 (PubChem CID 90666450) has the molecular formula C34H41N3O6S and a molecular weight of 619.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90666450
Molecular FormulaC34H41N3O6S
Molecular Weight619.78 g/mol
Exact Mass619.27
IUPAC Namemethyl 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
SMILESCOC(=O)CCNC(=O)/C(C)=C\C(C)=C\c1csc([C@H](Cc2ccc(OCc3ccccc3)cc2)NC(=O)OC(C)(C)C)n1
InChIInChI=1S/C34H41N3O6S/c1-23(18-24(2)31(39)35-17-16-30(38)41-6)19-27-22-44-32(36-27)29(37-33(40)43-34(3,4)5)20-25-12-14-28(15-13-25)42-21-26-10-8-7-9-11-26/h7-15,18-19,22,29H,16-17,20-21H2,1-6H3,(H,35,39)(H,37,40)/b23-19+,24-18-/t29-/m0/s1
InChIKeyAZSSZLKYGUHJOU-QJPLGKTASA-N
XLogP6.56
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.78
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
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
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
ethyl (2E,4E)-5-[2-[1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 145468922
ethyl (2Z,4E)-5-[2-[(1S)-1-[(2-cyclohexylacetyl)amino]-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 25013667
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
tert-butyl N-[(1R)-1-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-phenylethyl]carbamate chloride
CID 23327115
ethyl 5-[2-[(1S)-1-(cyclohexanecarbonylamino)-2-[4-(naphthalen-2-ylmethoxy)phenyl]ethyl]-1,3-thiazol-4-yl]-2,4-dimethylpenta-2,4-dienoate
CID 90710585
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CCNC(=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 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?
The InChIKey is AZSSZLKYGUHJOU-QJPLGKTASA-N. The full InChI is InChI=1S/C34H41N3O6S/c1-23(18-24(2)31(39)35-17-16-30(38)41-6)19-27-22-44-32(36-27)29(37-33(40)43-34(3,4)5)20-25-12-14-28(15-13-25)42-21-26-10-8-7-9-11-26/h7-15,18-19,22,29H,16-17,20-21H2,1-6H3,(H,35,39)(H,37,40)/b23-19+,24-18-/t29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 619.78 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90666450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).