methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid

C35H35F3N4O6 — CID 44826041

IUPACmethyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N/Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H34N4O4.C2HF3O2/c1-3-35-22-26-27-28(30(39)36(29(27)38)21-25-17-11-6-12-18-25)33(31(40)41-2,19-23-13-7-4-8-14-23)37(26)32(35)34-20-24-15-9-5-10-16-24;3-2(4,5)1(6)7/h4-18,26-28H,3,19-22H2,1-2H3;(H,6,7)/b34-32+;/t26-,27+,28-,33-;/m1./s1
InChIKeyUTKKLLXGDBZTNZ-OKZCQMENSA-N
MW664.68 g/mol
LogP4.15
Rot. Bonds8

About methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid

methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 44826041) has the molecular formula C35H35F3N4O6 and a molecular weight of 664.68 g/mol. Its IUPAC name is methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID44826041
Molecular FormulaC35H35F3N4O6
Molecular Weight664.68 g/mol
Exact Mass664.25
IUPAC Namemethyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N/Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H34N4O4.C2HF3O2/c1-3-35-22-26-27-28(30(39)36(29(27)38)21-25-17-11-6-12-18-25)33(31(40)41-2,19-23-13-7-4-8-14-23)37(26)32(35)34-20-24-15-9-5-10-16-24;3-2(4,5)1(6)7/h4-18,26-28H,3,19-22H2,1-2H3;(H,6,7)/b34-32+;/t26-,27+,28-,33-;/m1./s1
InChIKeyUTKKLLXGDBZTNZ-OKZCQMENSA-N
XLogP4.15
TPSA119.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.68
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid (CID 44826041) is methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid is CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N2/C1=N/Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UTKKLLXGDBZTNZ-OKZCQMENSA-N. The full InChI is InChI=1S/C33H34N4O4.C2HF3O2/c1-3-35-22-26-27-28(30(39)36(29(27)38)21-25-17-11-6-12-18-25)33(31(40)41-2,19-23-13-7-4-8-14-23)37(26)32(35)34-20-24-15-9-5-10-16-24;3-2(4,5)1(6)7/h4-18,26-28H,3,19-22H2,1-2H3;(H,6,7)/b34-32+;/t26-,27+,28-,33-;/m1./s1.
What are the key properties of methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid?
methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 664.68 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,7R,8S)-7,10-dibenzyl-5-benzylimino-4-ethyl-9,11-dioxo-4,6,10-triazatricyclo[6.3.0.02,6]undecane-7-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44826041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).