methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate

C33H43F3N2O6 — CID 169061111

IUPACmethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
SMILESCOC(=O)CCCN(C(=O)OC(C)(C)C)C1CCCc2c(/C(C)=N/OCc3ccc(OC(C)C)c(C(F)(F)F)c3)cccc21
InChIInChI=1S/C33H43F3N2O6/c1-21(2)43-29-17-16-23(19-27(29)33(34,35)36)20-42-37-22(3)24-11-8-13-26-25(24)12-9-14-28(26)38(18-10-15-30(39)41-7)31(40)44-32(4,5)6/h8,11,13,16-17,19,21,28H,9-10,12,14-15,18,20H2,1-7H3/b37-22+
InChIKeyMUVPYTHOVGPYQN-SEBMTOOBSA-N
MW620.71 g/mol
LogP8.00
Rot. Bonds11

About methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate

methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate (PubChem CID 169061111) has the molecular formula C33H43F3N2O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
PubChem CID169061111
Molecular FormulaC33H43F3N2O6
Molecular Weight620.71 g/mol
Exact Mass620.31
IUPAC Namemethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate
SMILESCOC(=O)CCCN(C(=O)OC(C)(C)C)C1CCCc2c(/C(C)=N/OCc3ccc(OC(C)C)c(C(F)(F)F)c3)cccc21
InChIInChI=1S/C33H43F3N2O6/c1-21(2)43-29-17-16-23(19-27(29)33(34,35)36)20-42-37-22(3)24-11-8-13-26-25(24)12-9-14-28(26)38(18-10-15-30(39)41-7)31(40)44-32(4,5)6/h8,11,13,16-17,19,21,28H,9-10,12,14-15,18,20H2,1-7H3/b37-22+
InChIKeyMUVPYTHOVGPYQN-SEBMTOOBSA-N
XLogP8.00
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate?
The IUPAC name of methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate (CID 169061111) is methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate?
The canonical SMILES for methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate is COC(=O)CCCN(C(=O)OC(C)(C)C)C1CCCc2c(/C(C)=N/OCc3ccc(OC(C)C)c(C(F)(F)F)c3)cccc21.
What is the InChIKey of methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate?
The InChIKey is MUVPYTHOVGPYQN-SEBMTOOBSA-N. The full InChI is InChI=1S/C33H43F3N2O6/c1-21(2)43-29-17-16-23(19-27(29)33(34,35)36)20-42-37-22(3)24-11-8-13-26-25(24)12-9-14-28(26)38(18-10-15-30(39)41-7)31(40)44-32(4,5)6/h8,11,13,16-17,19,21,28H,9-10,12,14-15,18,20H2,1-7H3/b37-22+.
What are the key properties of methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate?
methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate has a molecular weight of 620.71 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[5-[(E)-C-methyl-N-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butanoate is sourced from PubChem (CID 169061111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).