methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate

C30H33N3O6 — CID 5459588

IUPACmethyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOCCNC(=O)[C@H](C)/C=C(\c1cccnc1)C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H33N3O6/c1-21(28(34)32-16-17-37-2)18-26(25-10-7-15-31-19-25)27(23-11-13-24(14-12-23)29(35)38-3)33-30(36)39-20-22-8-5-4-6-9-22/h4-15,18-19,21,27H,16-17,20H2,1-3H3,(H,32,34)(H,33,36)/b26-18+/t21-,27?/m1/s1
InChIKeyXAXMWFDPUBVSGU-XWBIEXCGSA-N
MW531.61 g/mol
LogP4.32
Rot. Bonds12

About methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate

methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459588) has the molecular formula C30H33N3O6 and a molecular weight of 531.61 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459588
Molecular FormulaC30H33N3O6
Molecular Weight531.61 g/mol
Exact Mass531.24
IUPAC Namemethyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOCCNC(=O)[C@H](C)/C=C(\c1cccnc1)C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C30H33N3O6/c1-21(28(34)32-16-17-37-2)18-26(25-10-7-15-31-19-25)27(23-11-13-24(14-12-23)29(35)38-3)33-30(36)39-20-22-8-5-4-6-9-22/h4-15,18-19,21,27H,16-17,20H2,1-3H3,(H,32,34)(H,33,36)/b26-18+/t21-,27?/m1/s1
InChIKeyXAXMWFDPUBVSGU-XWBIEXCGSA-N
XLogP4.32
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459588) is methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is COCCNC(=O)[C@H](C)/C=C(\c1cccnc1)C(NC(=O)OCc1ccccc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is XAXMWFDPUBVSGU-XWBIEXCGSA-N. The full InChI is InChI=1S/C30H33N3O6/c1-21(28(34)32-16-17-37-2)18-26(25-10-7-15-31-19-25)27(23-11-13-24(14-12-23)29(35)38-3)33-30(36)39-20-22-8-5-4-6-9-22/h4-15,18-19,21,27H,16-17,20H2,1-3H3,(H,32,34)(H,33,36)/b26-18+/t21-,27?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 531.61 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-(2-methoxyethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).