methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate

C36H36F4N4O7 — CID 148961751

IUPACmethyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4ncc(C(F)(F)C(F)(F)C(=O)OC)[nH]4)cc3)cc2)c(C)c1
InChIInChI=1S/C36H36F4N4O7/c1-20-17-24(31(46)49-5)13-16-26(20)22-9-7-21(8-10-22)18-27(43-33(48)51-34(2,3)4)30(45)42-25-14-11-23(12-15-25)29-41-19-28(44-29)35(37,38)36(39,40)32(47)50-6/h7-17,19,27H,18H2,1-6H3,(H,41,44)(H,42,45)(H,43,48)/t27-/m0/s1
InChIKeyPRYKLGQJPLUQOH-MHZLTWQESA-N
MW712.70 g/mol
LogP6.81
Rot. Bonds11

About methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate

methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate (PubChem CID 148961751) has the molecular formula C36H36F4N4O7 and a molecular weight of 712.70 g/mol. Its IUPAC name is methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate
PubChem CID148961751
Molecular FormulaC36H36F4N4O7
Molecular Weight712.70 g/mol
Exact Mass712.25
IUPAC Namemethyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4ncc(C(F)(F)C(F)(F)C(=O)OC)[nH]4)cc3)cc2)c(C)c1
InChIInChI=1S/C36H36F4N4O7/c1-20-17-24(31(46)49-5)13-16-26(20)22-9-7-21(8-10-22)18-27(43-33(48)51-34(2,3)4)30(45)42-25-14-11-23(12-15-25)29-41-19-28(44-29)35(37,38)36(39,40)32(47)50-6/h7-17,19,27H,18H2,1-6H3,(H,41,44)(H,42,45)(H,43,48)/t27-/m0/s1
InChIKeyPRYKLGQJPLUQOH-MHZLTWQESA-N
XLogP6.81
TPSA148.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.70
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate?
The IUPAC name of methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate (CID 148961751) is methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate?
The canonical SMILES for methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc3ccc(-c4ncc(C(F)(F)C(F)(F)C(=O)OC)[nH]4)cc3)cc2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate?
The InChIKey is PRYKLGQJPLUQOH-MHZLTWQESA-N. The full InChI is InChI=1S/C36H36F4N4O7/c1-20-17-24(31(46)49-5)13-16-26(20)22-9-7-21(8-10-22)18-27(43-33(48)51-34(2,3)4)30(45)42-25-14-11-23(12-15-25)29-41-19-28(44-29)35(37,38)36(39,40)32(47)50-6/h7-17,19,27H,18H2,1-6H3,(H,41,44)(H,42,45)(H,43,48)/t27-/m0/s1.
What are the key properties of methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate?
methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate has a molecular weight of 712.70 g/mol, XLogP of 6.81, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[4-[5-(1,1,2,2-tetrafluoro-3-methoxy-3-oxopropyl)-1H-imidazol-2-yl]anilino]propyl]phenyl]benzoate is sourced from PubChem (CID 148961751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).