methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

C39H53F3N4O5 — CID 131981255

IUPACmethyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C39H53F3N4O5/c1-12-30(27-20-19-26(29(24-27)39(40,41)42)18-15-25-16-21-28(22-17-25)36(2,3)4)43-32(49-11)31-14-13-23-46(31)33(44-34(47)50-37(5,6)7)45-35(48)51-38(8,9)10/h12,16-17,19-22,24,31H,13-15,18,23H2,1-11H3,(H,44,45,47,48)/b30-12-,43-32-
InChIKeyLCOMABIZPGCMMR-WWRAAESLSA-N
MW714.87 g/mol
LogP9.47
Rot. Bonds6

About methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 131981255) has the molecular formula C39H53F3N4O5 and a molecular weight of 714.87 g/mol. Its IUPAC name is methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID131981255
Molecular FormulaC39H53F3N4O5
Molecular Weight714.87 g/mol
Exact Mass714.40
IUPAC Namemethyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C39H53F3N4O5/c1-12-30(27-20-19-26(29(24-27)39(40,41)42)18-15-25-16-21-28(22-17-25)36(2,3)4)43-32(49-11)31-14-13-23-46(31)33(44-34(47)50-37(5,6)7)45-35(48)51-38(8,9)10/h12,16-17,19-22,24,31H,13-15,18,23H2,1-11H3,(H,44,45,47,48)/b30-12-,43-32-
InChIKeyLCOMABIZPGCMMR-WWRAAESLSA-N
XLogP9.47
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.87
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (CID 131981255) is methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(C(C)(C)C)cc2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is LCOMABIZPGCMMR-WWRAAESLSA-N. The full InChI is InChI=1S/C39H53F3N4O5/c1-12-30(27-20-19-26(29(24-27)39(40,41)42)18-15-25-16-21-28(22-17-25)36(2,3)4)43-32(49-11)31-14-13-23-46(31)33(44-34(47)50-37(5,6)7)45-35(48)51-38(8,9)10/h12,16-17,19-22,24,31H,13-15,18,23H2,1-11H3,(H,44,45,47,48)/b30-12-,43-32-.
What are the key properties of methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 714.87 g/mol, XLogP of 9.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 131981255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).