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

C30H30F2N2O5 — CID 5459542

IUPACmethyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C30H30F2N2O5/c1-19(13-20(2)28(35)33-17-22-14-25(31)16-26(32)15-22)27(23-9-11-24(12-10-23)29(36)38-3)34-30(37)39-18-21-7-5-4-6-8-21/h4-16,20,27H,17-18H2,1-3H3,(H,33,35)(H,34,37)/b19-13+/t20-,27?/m1/s1
InChIKeyRUHFNLFTVGQSST-SLIDXMTQSA-N
MW536.58 g/mol
LogP5.62
Rot. Bonds10

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

methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459542) has the molecular formula C30H30F2N2O5 and a molecular weight of 536.58 g/mol. Its IUPAC name is methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459542
Molecular FormulaC30H30F2N2O5
Molecular Weight536.58 g/mol
Exact Mass536.21
IUPAC Namemethyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C30H30F2N2O5/c1-19(13-20(2)28(35)33-17-22-14-25(31)16-26(32)15-22)27(23-9-11-24(12-10-23)29(36)38-3)34-30(37)39-18-21-7-5-4-6-8-21/h4-16,20,27H,17-18H2,1-3H3,(H,33,35)(H,34,37)/b19-13+/t20-,27?/m1/s1
InChIKeyRUHFNLFTVGQSST-SLIDXMTQSA-N
XLogP5.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459542) is methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)NCc2cc(F)cc(F)c2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is RUHFNLFTVGQSST-SLIDXMTQSA-N. The full InChI is InChI=1S/C30H30F2N2O5/c1-19(13-20(2)28(35)33-17-22-14-25(31)16-26(32)15-22)27(23-9-11-24(12-10-23)29(36)38-3)34-30(37)39-18-21-7-5-4-6-8-21/h4-16,20,27H,17-18H2,1-3H3,(H,33,35)(H,34,37)/b19-13+/t20-,27?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 536.58 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).