methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate

C29H31N3O5 — CID 5459546

IUPACmethyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C29H31N3O5/c1-20(16-21(2)27(33)31-18-23-10-7-15-30-17-23)26(24-11-13-25(14-12-24)28(34)36-3)32-29(35)37-19-22-8-5-4-6-9-22/h4-17,21,26H,18-19H2,1-3H3,(H,31,33)(H,32,35)/b20-16+/t21-,26?/m1/s1
InChIKeyDRBUWERQZPLXTR-QDYXXAAOSA-N
MW501.58 g/mol
LogP4.73
Rot. Bonds10

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

methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate (PubChem CID 5459546) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
PubChem CID5459546
Molecular FormulaC29H31N3O5
Molecular Weight501.58 g/mol
Exact Mass501.23
IUPAC Namemethyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2cccnc2)cc1
InChIInChI=1S/C29H31N3O5/c1-20(16-21(2)27(33)31-18-23-10-7-15-30-17-23)26(24-11-13-25(14-12-24)28(34)36-3)32-29(35)37-19-22-8-5-4-6-9-22/h4-17,21,26H,18-19H2,1-3H3,(H,31,33)(H,32,35)/b20-16+/t21-,26?/m1/s1
InChIKeyDRBUWERQZPLXTR-QDYXXAAOSA-N
XLogP4.73
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate (CID 5459546) is methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate?
The InChIKey is DRBUWERQZPLXTR-QDYXXAAOSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-20(16-21(2)27(33)31-18-23-10-7-15-30-17-23)26(24-11-13-25(14-12-24)28(34)36-3)32-29(35)37-19-22-8-5-4-6-9-22/h4-17,21,26H,18-19H2,1-3H3,(H,31,33)(H,32,35)/b20-16+/t21-,26?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate?
methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate has a molecular weight of 501.58 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(pyridin-3-ylmethylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).