methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate

C31H30F6N5O8S2+ — CID 123334944

IUPACmethyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(C(=O)[C@@H](N)C(C)C)CCC[C@H]1c1nc(-c2ccc(-c3cnc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)cn1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H30F6N5O8S2/c1-17(2)26(38)28(43)42(29(44)49-3)12-4-5-25(42)27-40-24(16-41(27)51(45,46)30(32,33)34)19-8-6-18(7-9-19)21-13-20-10-11-22(14-23(20)39-15-21)50-52(47,48)31(35,36)37/h6-11,13-17,25-26H,4-5,12,38H2,1-3H3/q+1/t25-,26-,42?/m0/s1
InChIKeyMIYBVGDXZNMCRO-RXQRQHBJSA-N
MW778.73 g/mol
LogP5.62
Rot. Bonds8

About methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate

methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate (PubChem CID 123334944) has the molecular formula C31H30F6N5O8S2+ and a molecular weight of 778.73 g/mol. Its IUPAC name is methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate
PubChem CID123334944
Molecular FormulaC31H30F6N5O8S2+
Molecular Weight778.73 g/mol
Exact Mass778.14
IUPAC Namemethyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(C(=O)[C@@H](N)C(C)C)CCC[C@H]1c1nc(-c2ccc(-c3cnc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)cn1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C31H30F6N5O8S2/c1-17(2)26(38)28(43)42(29(44)49-3)12-4-5-25(42)27-40-24(16-41(27)51(45,46)30(32,33)34)19-8-6-18(7-9-19)21-13-20-10-11-22(14-23(20)39-15-21)50-52(47,48)31(35,36)37/h6-11,13-17,25-26H,4-5,12,38H2,1-3H3/q+1/t25-,26-,42?/m0/s1
InChIKeyMIYBVGDXZNMCRO-RXQRQHBJSA-N
XLogP5.62
TPSA177.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500778.73
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate (CID 123334944) is methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate is COC(=O)[N+]1(C(=O)[C@@H](N)C(C)C)CCC[C@H]1c1nc(-c2ccc(-c3cnc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)cc2)cn1S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate?
The InChIKey is MIYBVGDXZNMCRO-RXQRQHBJSA-N. The full InChI is InChI=1S/C31H30F6N5O8S2/c1-17(2)26(38)28(43)42(29(44)49-3)12-4-5-25(42)27-40-24(16-41(27)51(45,46)30(32,33)34)19-8-6-18(7-9-19)21-13-20-10-11-22(14-23(20)39-15-21)50-52(47,48)31(35,36)37/h6-11,13-17,25-26H,4-5,12,38H2,1-3H3/q+1/t25-,26-,42?/m0/s1.
What are the key properties of methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate?
methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate has a molecular weight of 778.73 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2S)-2-amino-3-methylbutanoyl]-2-[1-(trifluoromethylsulfonyl)-4-[4-[7-(trifluoromethylsulfonyloxy)quinolin-3-yl]phenyl]imidazol-2-yl]pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 123334944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).