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

C30H29F3N2O5 — CID 11949587

IUPACmethyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N2O5/c1-20(27(36)34-18-21-9-5-3-6-10-21)17-25(30(31,32)33)26(23-13-15-24(16-14-23)28(37)39-2)35-29(38)40-19-22-11-7-4-8-12-22/h3-17,20,26H,18-19H2,1-2H3,(H,34,36)(H,35,38)/b25-17-/t20-,26?/m1/s1
InChIKeyXKVPUALDALTGQO-LNSLZXAZSA-N
MW554.57 g/mol
LogP5.88
Rot. Bonds10

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

methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate (PubChem CID 11949587) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
PubChem CID11949587
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Namemethyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N2O5/c1-20(27(36)34-18-21-9-5-3-6-10-21)17-25(30(31,32)33)26(23-13-15-24(16-14-23)28(37)39-2)35-29(38)40-19-22-11-7-4-8-12-22/h3-17,20,26H,18-19H2,1-2H3,(H,34,36)(H,35,38)/b25-17-/t20-,26?/m1/s1
InChIKeyXKVPUALDALTGQO-LNSLZXAZSA-N
XLogP5.88
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)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-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate (CID 11949587) is methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The InChIKey is XKVPUALDALTGQO-LNSLZXAZSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c1-20(27(36)34-18-21-9-5-3-6-10-21)17-25(30(31,32)33)26(23-13-15-24(16-14-23)28(37)39-2)35-29(38)40-19-22-11-7-4-8-12-22/h3-17,20,26H,18-19H2,1-2H3,(H,34,36)(H,35,38)/b25-17-/t20-,26?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-5-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate has a molecular weight of 554.57 g/mol, XLogP of 5.88, 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-(benzylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate is sourced from PubChem (CID 11949587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).