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

C31H31F3N2O7S — CID 11949588

IUPACmethyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H31F3N2O7S/c1-20(28(37)35-18-21-9-15-25(16-10-21)44(3,40)41)17-26(31(32,33)34)27(23-11-13-24(14-12-23)29(38)42-2)36-30(39)43-19-22-7-5-4-6-8-22/h4-17,20,27H,18-19H2,1-3H3,(H,35,37)(H,36,39)/b26-17-/t20-,27?/m1/s1
InChIKeyYONKBCUZFDTWKA-WIWGXWFDSA-N
MW632.66 g/mol
LogP5.29
Rot. Bonds11

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

methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate (PubChem CID 11949588) has the molecular formula C31H31F3N2O7S and a molecular weight of 632.66 g/mol. Its IUPAC name is methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
PubChem CID11949588
Molecular FormulaC31H31F3N2O7S
Molecular Weight632.66 g/mol
Exact Mass632.18
IUPAC Namemethyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1
InChIInChI=1S/C31H31F3N2O7S/c1-20(28(37)35-18-21-9-15-25(16-10-21)44(3,40)41)17-26(31(32,33)34)27(23-11-13-24(14-12-23)29(38)42-2)36-30(39)43-19-22-7-5-4-6-8-22/h4-17,20,27H,18-19H2,1-3H3,(H,35,37)(H,36,39)/b26-17-/t20-,27?/m1/s1
InChIKeyYONKBCUZFDTWKA-WIWGXWFDSA-N
XLogP5.29
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.66
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 4-[(Z,4R)-2-iodo-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459563
(E,2R)-5-(4-methoxycarbonylphenyl)-2,4-dimethyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 11949583
(E,2R)-5-(4-methoxycarbonylphenyl)-2-methyl-4-phenyl-5-(phenylmethoxycarbonylamino)pent-3-enoic acid
CID 5461867
methyl 4-[(E,4R)-5-[(3,4-dimethoxyphenyl)methylamino]-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
CID 5459597
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
(4-propan-2-ylphenyl)methyl N-benzylcarbamate
CID 141057085
benzyl N-[(2R)-3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 66870075
benzyl N-[3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 77199497
4-(phenylmethoxycarbonylaminomethyl)benzoic acid
CID 1479997
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
1-[4-(phenylmethoxycarbonylaminomethyl)phenyl]ethyl acetate
CID 123300594

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate (CID 11949588) is methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-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)NCc2ccc(S(C)(=O)=O)cc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
The InChIKey is YONKBCUZFDTWKA-WIWGXWFDSA-N. The full InChI is InChI=1S/C31H31F3N2O7S/c1-20(28(37)35-18-21-9-15-25(16-10-21)44(3,40)41)17-26(31(32,33)34)27(23-11-13-24(14-12-23)29(38)42-2)36-30(39)43-19-22-7-5-4-6-8-22/h4-17,20,27H,18-19H2,1-3H3,(H,35,37)(H,36,39)/b26-17-/t20-,27?/m1/s1.
What are the key properties of methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate?
methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate has a molecular weight of 632.66 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z,4R)-4-methyl-5-[(4-methylsulfonylphenyl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-(trifluoromethyl)pent-2-enyl]benzoate is sourced from PubChem (CID 11949588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).