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

C34H31F2N3O5 — CID 5459598

IUPACmethyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-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)NCc2cc(F)cc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C34H31F2N3O5/c1-22(32(40)38-19-24-16-28(35)18-29(36)17-24)15-30(27-9-6-14-37-20-27)31(25-10-12-26(13-11-25)33(41)43-2)39-34(42)44-21-23-7-4-3-5-8-23/h3-18,20,22,31H,19,21H2,1-2H3,(H,38,40)(H,39,42)/b30-15+/t22-,31?/m1/s1
InChIKeyQIWQPIKODJFDGD-IURFZZCFSA-N
MW599.63 g/mol
LogP6.15
Rot. Bonds11

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

methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459598) has the molecular formula C34H31F2N3O5 and a molecular weight of 599.63 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459598
Molecular FormulaC34H31F2N3O5
Molecular Weight599.63 g/mol
Exact Mass599.22
IUPAC Namemethyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-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)NCc2cc(F)cc(F)c2)c2cccnc2)cc1
InChIInChI=1S/C34H31F2N3O5/c1-22(32(40)38-19-24-16-28(35)18-29(36)17-24)15-30(27-9-6-14-37-20-27)31(25-10-12-26(13-11-25)33(41)43-2)39-34(42)44-21-23-7-4-3-5-8-23/h3-18,20,22,31H,19,21H2,1-2H3,(H,38,40)(H,39,42)/b30-15+/t22-,31?/m1/s1
InChIKeyQIWQPIKODJFDGD-IURFZZCFSA-N
XLogP6.15
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459598) is methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-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)NCc2cc(F)cc(F)c2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is QIWQPIKODJFDGD-IURFZZCFSA-N. The full InChI is InChI=1S/C34H31F2N3O5/c1-22(32(40)38-19-24-16-28(35)18-29(36)17-24)15-30(27-9-6-14-37-20-27)31(25-10-12-26(13-11-25)33(41)43-2)39-34(42)44-21-23-7-4-3-5-8-23/h3-18,20,22,31H,19,21H2,1-2H3,(H,38,40)(H,39,42)/b30-15+/t22-,31?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 599.63 g/mol, XLogP of 6.15, 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-[(3,5-difluorophenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).