methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate

C29H27F3N2O5 — CID 5459576

IUPACmethyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C29H27F3N2O5/c1-18(27(35)33-16-20-13-23(30)15-24(31)14-20)12-25(32)26(21-8-10-22(11-9-21)28(36)38-2)34-29(37)39-17-19-6-4-3-5-7-19/h3-15,18,26H,16-17H2,1-2H3,(H,33,35)(H,34,37)/b25-12-/t18-,26?/m1/s1
InChIKeyXPGGBOQVZRFJJU-IFNFCHAZSA-N
MW540.54 g/mol
LogP5.52
Rot. Bonds10

About methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate

methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459576) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459576
Molecular FormulaC29H27F3N2O5
Molecular Weight540.54 g/mol
Exact Mass540.19
IUPAC Namemethyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C29H27F3N2O5/c1-18(27(35)33-16-20-13-23(30)15-24(31)14-20)12-25(32)26(21-8-10-22(11-9-21)28(36)38-2)34-29(37)39-17-19-6-4-3-5-7-19/h3-15,18,26H,16-17H2,1-2H3,(H,33,35)(H,34,37)/b25-12-/t18-,26?/m1/s1
InChIKeyXPGGBOQVZRFJJU-IFNFCHAZSA-N
XLogP5.52
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.54
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459576) is methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)NCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is XPGGBOQVZRFJJU-IFNFCHAZSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-18(27(35)33-16-20-13-23(30)15-24(31)14-20)12-25(32)26(21-8-10-22(11-9-21)28(36)38-2)34-29(37)39-17-19-6-4-3-5-7-19/h3-15,18,26H,16-17H2,1-2H3,(H,33,35)(H,34,37)/b25-12-/t18-,26?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 540.54 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).