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

C29H30FN3O5 — CID 5459567

IUPACmethyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1
InChIInChI=1S/C29H30FN3O5/c1-20(27(34)33(2)18-22-10-7-15-31-17-22)16-25(30)26(23-11-13-24(14-12-23)28(35)37-3)32-29(36)38-19-21-8-5-4-6-9-21/h4-17,20,26H,18-19H2,1-3H3,(H,32,36)/b25-16-/t20-,26?/m1/s1
InChIKeyFKLWTZDHAQPMOA-RBKLEYEVSA-N
MW519.57 g/mol
LogP4.98
Rot. Bonds10

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

methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459567) has the molecular formula C29H30FN3O5 and a molecular weight of 519.57 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459567
Molecular FormulaC29H30FN3O5
Molecular Weight519.57 g/mol
Exact Mass519.22
IUPAC Namemethyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1
InChIInChI=1S/C29H30FN3O5/c1-20(27(34)33(2)18-22-10-7-15-31-17-22)16-25(30)26(23-11-13-24(14-12-23)28(35)37-3)32-29(36)38-19-21-8-5-4-6-9-21/h4-17,20,26H,18-19H2,1-3H3,(H,32,36)/b25-16-/t20-,26?/m1/s1
InChIKeyFKLWTZDHAQPMOA-RBKLEYEVSA-N
XLogP4.98
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459567) is methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(F)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is FKLWTZDHAQPMOA-RBKLEYEVSA-N. The full InChI is InChI=1S/C29H30FN3O5/c1-20(27(34)33(2)18-22-10-7-15-31-17-22)16-25(30)26(23-11-13-24(14-12-23)28(35)37-3)32-29(36)38-19-21-8-5-4-6-9-21/h4-17,20,26H,18-19H2,1-3H3,(H,32,36)/b25-16-/t20-,26?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 519.57 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,4R)-2-fluoro-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).