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

C28H33FN2O5 — CID 5459574

IUPACmethyl 4-[(Z,4R)-5-(cyclohexylamino)-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)NC2CCCCC2)cc1
InChIInChI=1S/C28H33FN2O5/c1-19(26(32)30-23-11-7-4-8-12-23)17-24(29)25(21-13-15-22(16-14-21)27(33)35-2)31-28(34)36-18-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,19,23,25H,4,7-8,11-12,18H2,1-2H3,(H,30,32)(H,31,34)/b24-17-/t19-,25?/m1/s1
InChIKeyLSDCGBRUUKBPEH-AWRTUYFLSA-N
MW496.58 g/mol
LogP5.38
Rot. Bonds9

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

methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459574) has the molecular formula C28H33FN2O5 and a molecular weight of 496.58 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459574
Molecular FormulaC28H33FN2O5
Molecular Weight496.58 g/mol
Exact Mass496.24
IUPAC Namemethyl 4-[(Z,4R)-5-(cyclohexylamino)-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)NC2CCCCC2)cc1
InChIInChI=1S/C28H33FN2O5/c1-19(26(32)30-23-11-7-4-8-12-23)17-24(29)25(21-13-15-22(16-14-21)27(33)35-2)31-28(34)36-18-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,19,23,25H,4,7-8,11-12,18H2,1-2H3,(H,30,32)(H,31,34)/b24-17-/t19-,25?/m1/s1
InChIKeyLSDCGBRUUKBPEH-AWRTUYFLSA-N
XLogP5.38
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459574) is methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-5-(cyclohexylamino)-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)NC2CCCCC2)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is LSDCGBRUUKBPEH-AWRTUYFLSA-N. The full InChI is InChI=1S/C28H33FN2O5/c1-19(26(32)30-23-11-7-4-8-12-23)17-24(29)25(21-13-15-22(16-14-21)27(33)35-2)31-28(34)36-18-20-9-5-3-6-10-20/h3,5-6,9-10,13-17,19,23,25H,4,7-8,11-12,18H2,1-2H3,(H,30,32)(H,31,34)/b24-17-/t19-,25?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 496.58 g/mol, XLogP of 5.38, 9 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-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).