methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate

C36H36N2O5 — CID 5459526

IUPACmethyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H36N2O5/c1-25(22-26(2)34(39)37-23-27-14-16-30(17-15-27)29-12-8-5-9-13-29)33(31-18-20-32(21-19-31)35(40)42-3)38-36(41)43-24-28-10-6-4-7-11-28/h4-22,26,33H,23-24H2,1-3H3,(H,37,39)(H,38,41)/b25-22+/t26-,33?/m1/s1
InChIKeyZYJZLAXVSMTILY-AGTZDRRXSA-N
MW576.69 g/mol
LogP7.01
Rot. Bonds11

About methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate

methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate (PubChem CID 5459526) has the molecular formula C36H36N2O5 and a molecular weight of 576.69 g/mol. Its IUPAC name is methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
PubChem CID5459526
Molecular FormulaC36H36N2O5
Molecular Weight576.69 g/mol
Exact Mass576.26
IUPAC Namemethyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C36H36N2O5/c1-25(22-26(2)34(39)37-23-27-14-16-30(17-15-27)29-12-8-5-9-13-29)33(31-18-20-32(21-19-31)35(40)42-3)38-36(41)43-24-28-10-6-4-7-11-28/h4-22,26,33H,23-24H2,1-3H3,(H,37,39)(H,38,41)/b25-22+/t26-,33?/m1/s1
InChIKeyZYJZLAXVSMTILY-AGTZDRRXSA-N
XLogP7.01
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.69
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate (CID 5459526) is methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate?
The InChIKey is ZYJZLAXVSMTILY-AGTZDRRXSA-N. The full InChI is InChI=1S/C36H36N2O5/c1-25(22-26(2)34(39)37-23-27-14-16-30(17-15-27)29-12-8-5-9-13-29)33(31-18-20-32(21-19-31)35(40)42-3)38-36(41)43-24-28-10-6-4-7-11-28/h4-22,26,33H,23-24H2,1-3H3,(H,37,39)(H,38,41)/b25-22+/t26-,33?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate?
methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate has a molecular weight of 576.69 g/mol, XLogP of 7.01, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate is sourced from PubChem (CID 5459526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).