[(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate

C31H45F3N2O6 — CID 161494307

IUPAC[(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCCC(C)C(=O)NC(CCC(N)=O)C(=O)C[C@@H](C)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F
InChIInChI=1S/C31H45F3N2O6/c1-5-6-7-8-9-10-11-13-21(3)29(40)36-24(16-17-27(35)39)25(37)18-22(4)26(38)19-42-30(41)28-20(2)14-12-15-23(28)31(32,33)34/h12,14-15,21-22,24H,5-11,13,16-19H2,1-4H3,(H2,35,39)(H,36,40)/t21?,22-,24?/m1/s1
InChIKeyNZRBZZOFYNGZRV-XERBYJISSA-N
MW598.70 g/mol
LogP5.86
Rot. Bonds20

About [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate

[(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate (PubChem CID 161494307) has the molecular formula C31H45F3N2O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate
PubChem CID161494307
Molecular FormulaC31H45F3N2O6
Molecular Weight598.70 g/mol
Exact Mass598.32
IUPAC Name[(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate
SMILESCCCCCCCCCC(C)C(=O)NC(CCC(N)=O)C(=O)C[C@@H](C)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F
InChIInChI=1S/C31H45F3N2O6/c1-5-6-7-8-9-10-11-13-21(3)29(40)36-24(16-17-27(35)39)25(37)18-22(4)26(38)19-42-30(41)28-20(2)14-12-15-23(28)31(32,33)34/h12,14-15,21-22,24H,5-11,13,16-19H2,1-4H3,(H2,35,39)(H,36,40)/t21?,22-,24?/m1/s1
InChIKeyNZRBZZOFYNGZRV-XERBYJISSA-N
XLogP5.86
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate?
The IUPAC name of [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate (CID 161494307) is [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate.
What is the SMILES notation for [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate?
The canonical SMILES for [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate is CCCCCCCCCC(C)C(=O)NC(CCC(N)=O)C(=O)C[C@@H](C)C(=O)COC(=O)c1c(C)cccc1C(F)(F)F.
What is the InChIKey of [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate?
The InChIKey is NZRBZZOFYNGZRV-XERBYJISSA-N. The full InChI is InChI=1S/C31H45F3N2O6/c1-5-6-7-8-9-10-11-13-21(3)29(40)36-24(16-17-27(35)39)25(37)18-22(4)26(38)19-42-30(41)28-20(2)14-12-15-23(28)31(32,33)34/h12,14-15,21-22,24H,5-11,13,16-19H2,1-4H3,(H2,35,39)(H,36,40)/t21?,22-,24?/m1/s1.
What are the key properties of [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate?
[(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate has a molecular weight of 598.70 g/mol, XLogP of 5.86, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-9-amino-3-methyl-6-(2-methylundecanoylamino)-2,5,9-trioxononyl] 2-methyl-6-(trifluoromethyl)benzoate is sourced from PubChem (CID 161494307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).