dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)

C44H44F6Li2N4O6 — CID 157063702

IUPACdilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)
SMILESC[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.C[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.[Li+].[Li+]
InChIInChI=1S/2C22H23F3N2O3.2Li/c2*1-14(16-6-8-17(9-7-16)21(29)30)26-20(28)19-3-2-12-27(19)13-15-4-10-18(11-5-15)22(23,24)25;;/h2*4-11,14,19H,2-3,12-13H2,1H3,(H,26,28)(H,29,30);;/q;;2*+1/p-2/t2*14-,19+;;/m00../s1
InChIKeyBUDDJLSGPQIWOM-OCJVFAAISA-L
MW852.73 g/mol
LogP-0.17
Rot. Bonds12

About dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)

dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate) (PubChem CID 157063702) has the molecular formula C44H44F6Li2N4O6 and a molecular weight of 852.73 g/mol. Its IUPAC name is dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate).

Molecular Properties

Compound Namedilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)
PubChem CID157063702
Molecular FormulaC44H44F6Li2N4O6
Molecular Weight852.73 g/mol
Exact Mass852.35
IUPAC Namedilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)
SMILESC[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.C[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.[Li+].[Li+]
InChIInChI=1S/2C22H23F3N2O3.2Li/c2*1-14(16-6-8-17(9-7-16)21(29)30)26-20(28)19-3-2-12-27(19)13-15-4-10-18(11-5-15)22(23,24)25;;/h2*4-11,14,19H,2-3,12-13H2,1H3,(H,26,28)(H,29,30);;/q;;2*+1/p-2/t2*14-,19+;;/m00../s1
InChIKeyBUDDJLSGPQIWOM-OCJVFAAISA-L
XLogP-0.17
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.73
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[4-[methyl-[(3S)-1-[(3S)-3-(3-phenylpropylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]carbamoyl]phenyl]benzoate
CID 44415467
4-[[[(2S)-1-(3-amino-4-phenylbutanoyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796932
4-[[[(2S)-1-[3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796937
4-[[[(2S)-1-[3-amino-4-(3,4-difluorophenyl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796939
lithium;4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 71502473
4-[[[(2S)-1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49796950
4-[2-[[(2S)-2-[[(2S)-2-[[2-(2-carboxyphenyl)benzoyl]amino]-4-methyl-pentanoyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid
CID 507720
methyl 4-[[[(E)-3-phenylprop-2-enoyl]-[[3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]phenyl]methyl]amino]methyl]benzoate;2,2,2-trifluoroacetic acid
CID 21987076
4-[[(2S)-1-[[(2S)-1-[5,5-difluoro-2-methyl-4,6-dioxo-6-(2-phenylethylamino)hexan-3-yl]pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 53680276
4-[[(2S)-1-[[(2S)-1-(5,5-difluoro-2-methyl-4-oxo-8-phenyloctan-3-yl)pyrrolidine-2-carbonyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 54302786
1-N,4-N-bis[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
CID 57720966
4-N-[4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]-1-N-[(4S)-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-5-[(2S)-2-[[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]pentyl]benzene-1,4-dicarboxamide
CID 58969894

Frequently Asked Questions

What is the IUPAC name of dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)?
The IUPAC name of dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate) (CID 157063702) is dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate).
What is the SMILES notation for dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)?
The canonical SMILES for dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate) is C[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.C[C@H](NC(=O)[C@H]1CCCN1Cc1ccc(C(F)(F)F)cc1)c1ccc(C(=O)[O-])cc1.[Li+].[Li+].
What is the InChIKey of dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)?
The InChIKey is BUDDJLSGPQIWOM-OCJVFAAISA-L. The full InChI is InChI=1S/2C22H23F3N2O3.2Li/c2*1-14(16-6-8-17(9-7-16)21(29)30)26-20(28)19-3-2-12-27(19)13-15-4-10-18(11-5-15)22(23,24)25;;/h2*4-11,14,19H,2-3,12-13H2,1H3,(H,26,28)(H,29,30);;/q;;2*+1/p-2/t2*14-,19+;;/m00../s1.
What are the key properties of dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate)?
dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate) has a molecular weight of 852.73 g/mol, XLogP of -0.17, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium bis(4-[(1S)-1-[[(2R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carbonyl]amino]ethyl]benzoate) is sourced from PubChem (CID 157063702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).