tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate

C40H41F3N2O5 — CID 58717850

IUPACtert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H41F3N2O5/c1-39(2,3)50-38(48)44-24-8-11-34(44)26-45(35(37(47)49-4)25-27-12-14-29(15-13-27)28-9-6-5-7-10-28)36(46)32-18-16-30(17-19-32)31-20-22-33(23-21-31)40(41,42)43/h5-7,9-10,12-23,34-35H,8,11,24-26H2,1-4H3/t34-,35+/m1/s1
InChIKeyMTBZYNLISVCCJV-GPOMZPHUSA-N
MW686.77 g/mol
LogP8.67
Rot. Bonds9

About tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 58717850) has the molecular formula C40H41F3N2O5 and a molecular weight of 686.77 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID58717850
Molecular FormulaC40H41F3N2O5
Molecular Weight686.77 g/mol
Exact Mass686.30
IUPAC Nametert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C40H41F3N2O5/c1-39(2,3)50-38(48)44-24-8-11-34(44)26-45(35(37(47)49-4)25-27-12-14-29(15-13-27)28-9-6-5-7-10-28)36(46)32-18-16-30(17-19-32)31-20-22-33(23-21-31)40(41,42)43/h5-7,9-10,12-23,34-35H,8,11,24-26H2,1-4H3/t34-,35+/m1/s1
InChIKeyMTBZYNLISVCCJV-GPOMZPHUSA-N
XLogP8.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.77
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate (CID 58717850) is tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate is COC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)N(C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MTBZYNLISVCCJV-GPOMZPHUSA-N. The full InChI is InChI=1S/C40H41F3N2O5/c1-39(2,3)50-38(48)44-24-8-11-34(44)26-45(35(37(47)49-4)25-27-12-14-29(15-13-27)28-9-6-5-7-10-28)36(46)32-18-16-30(17-19-32)31-20-22-33(23-21-31)40(41,42)43/h5-7,9-10,12-23,34-35H,8,11,24-26H2,1-4H3/t34-,35+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 686.77 g/mol, XLogP of 8.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylphenyl)propan-2-yl]-[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58717850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).