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

C31H31F3N2O5 — CID 11949586

IUPACmethyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-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)N(C)Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C31H31F3N2O5/c1-21(28(37)36(2)19-22-10-6-4-7-11-22)18-26(31(32,33)34)27(24-14-16-25(17-15-24)29(38)40-3)35-30(39)41-20-23-12-8-5-9-13-23/h4-18,21,27H,19-20H2,1-3H3,(H,35,39)/b26-18-/t21-,27?/m1/s1
InChIKeyRMAQUPQMAJSVLL-YRXSYMOCSA-N
MW568.59 g/mol
LogP6.22
Rot. Bonds10

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

methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate (PubChem CID 11949586) has the molecular formula C31H31F3N2O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
PubChem CID11949586
Molecular FormulaC31H31F3N2O5
Molecular Weight568.59 g/mol
Exact Mass568.22
IUPAC Namemethyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-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)N(C)Cc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C31H31F3N2O5/c1-21(28(37)36(2)19-22-10-6-4-7-11-22)18-26(31(32,33)34)27(24-14-16-25(17-15-24)29(38)40-3)35-30(39)41-20-23-12-8-5-9-13-23/h4-18,21,27H,19-20H2,1-3H3,(H,35,39)/b26-18-/t21-,27?/m1/s1
InChIKeyRMAQUPQMAJSVLL-YRXSYMOCSA-N
XLogP6.22
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.22
H-Bond Donors ≤ 51
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-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate (CID 11949586) is methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-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)N(C)Cc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The InChIKey is RMAQUPQMAJSVLL-YRXSYMOCSA-N. The full InChI is InChI=1S/C31H31F3N2O5/c1-21(28(37)36(2)19-22-10-6-4-7-11-22)18-26(31(32,33)34)27(24-14-16-25(17-15-24)29(38)40-3)35-30(39)41-20-23-12-8-5-9-13-23/h4-18,21,27H,19-20H2,1-3H3,(H,35,39)/b26-18-/t21-,27?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate has a molecular weight of 568.59 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,4R)-5-[benzyl(methyl)amino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate is sourced from PubChem (CID 11949586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).