dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate

C31H34F3NO7 — CID 101061216

IUPACdimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCOC(=O)[C@H](C[C@](O)(C(=O)OC)C(C(=O)c1ccccc1)(C1CC1)C1CC1)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1
InChIInChI=1S/C31H34F3NO7/c1-19(20-10-6-4-7-11-20)35(27(38)31(32,33)34)24(26(37)41-2)18-29(40,28(39)42-3)30(22-14-15-22,23-16-17-23)25(36)21-12-8-5-9-13-21/h4-13,19,22-24,40H,14-18H2,1-3H3/t19-,24+,29+/m1/s1
InChIKeyNQSRTKJDRFDXIG-CHNYNYQGSA-N
MW589.61 g/mol
LogP4.66
Rot. Bonds12

About dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate

dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (PubChem CID 101061216) has the molecular formula C31H34F3NO7 and a molecular weight of 589.61 g/mol. Its IUPAC name is dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID101061216
Molecular FormulaC31H34F3NO7
Molecular Weight589.61 g/mol
Exact Mass589.23
IUPAC Namedimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
SMILESCOC(=O)[C@H](C[C@](O)(C(=O)OC)C(C(=O)c1ccccc1)(C1CC1)C1CC1)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1
InChIInChI=1S/C31H34F3NO7/c1-19(20-10-6-4-7-11-20)35(27(38)31(32,33)34)24(26(37)41-2)18-29(40,28(39)42-3)30(22-14-15-22,23-16-17-23)25(36)21-12-8-5-9-13-21/h4-13,19,22-24,40H,14-18H2,1-3H3/t19-,24+,29+/m1/s1
InChIKeyNQSRTKJDRFDXIG-CHNYNYQGSA-N
XLogP4.66
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.61
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate with MolForge

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Related Compounds

dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-phenacylpentanedioate
CID 11249940
dimethyl (2R,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 11785462
dimethyl (2R,4S)-2-hydroxy-2-phenacyl-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101061215
dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101061217
dimethyl (2R,4S)-4-[[(1R)-1-cyclohexylethyl]-(2,2,2-trifluoroacetyl)amino]-2-hydroxy-2-phenacylpentanedioate
CID 101061223
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069638

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The IUPAC name of dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 101061216) is dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate.
What is the SMILES notation for dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The canonical SMILES for dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is COC(=O)[C@H](C[C@](O)(C(=O)OC)C(C(=O)c1ccccc1)(C1CC1)C1CC1)N(C(=O)C(F)(F)F)[C@H](C)c1ccccc1.
What is the InChIKey of dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
The InChIKey is NQSRTKJDRFDXIG-CHNYNYQGSA-N. The full InChI is InChI=1S/C31H34F3NO7/c1-19(20-10-6-4-7-11-20)35(27(38)31(32,33)34)24(26(37)41-2)18-29(40,28(39)42-3)30(22-14-15-22,23-16-17-23)25(36)21-12-8-5-9-13-21/h4-13,19,22-24,40H,14-18H2,1-3H3/t19-,24+,29+/m1/s1.
What are the key properties of dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate?
dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate has a molecular weight of 589.61 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 101061216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).