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

C29H30FN3O5 — CID 5459603

IUPACmethyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCF)c2cccnc2)cc1
InChIInChI=1S/C29H30FN3O5/c1-20(27(34)32-16-14-30)17-25(24-9-6-15-31-18-24)26(22-10-12-23(13-11-22)28(35)37-2)33-29(36)38-19-21-7-4-3-5-8-21/h3-13,15,17-18,20,26H,14,16,19H2,1-2H3,(H,32,34)(H,33,36)/b25-17+/t20-,26?/m1/s1
InChIKeyHXLJLXYOFUCASD-TWHANJRLSA-N
MW519.57 g/mol
LogP4.64
Rot. Bonds11

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

methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459603) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459603
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Namemethyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCF)c2cccnc2)cc1
InChIInChI=1S/C29H30FN3O5/c1-20(27(34)32-16-14-30)17-25(24-9-6-15-31-18-24)26(22-10-12-23(13-11-22)28(35)37-2)33-29(36)38-19-21-7-4-3-5-8-21/h3-13,15,17-18,20,26H,14,16,19H2,1-2H3,(H,32,34)(H,33,36)/b25-17+/t20-,26?/m1/s1
InChIKeyHXLJLXYOFUCASD-TWHANJRLSA-N
XLogP4.64
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459603) is methyl 4-[(E,4R)-5-(2-fluoroethylamino)-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-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCCF)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is HXLJLXYOFUCASD-TWHANJRLSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-20(27(34)32-16-14-30)17-25(24-9-6-15-31-18-24)26(22-10-12-23(13-11-22)28(35)37-2)33-29(36)38-19-21-7-4-3-5-8-21/h3-13,15,17-18,20,26H,14,16,19H2,1-2H3,(H,32,34)(H,33,36)/b25-17+/t20-,26?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 519.57 g/mol, XLogP of 4.64, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-(2-fluoroethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).