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

C35H36F3NO7 — CID 101061217

IUPACdimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(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)c1cccc2ccccc12
InChIInChI=1S/C35H36F3NO7/c1-21(26-15-9-13-22-10-7-8-14-27(22)26)39(31(42)35(36,37)38)28(30(41)45-2)20-33(44,32(43)46-3)34(24-16-17-24,25-18-19-25)29(40)23-11-5-4-6-12-23/h4-15,21,24-25,28,44H,16-20H2,1-3H3/t21-,28+,33+/m1/s1
InChIKeyXRKWYUBXNKQUST-VGASRGCDSA-N
MW639.67 g/mol
LogP5.82
Rot. Bonds12

About 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

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 (PubChem CID 101061217) has the molecular formula C35H36F3NO7 and a molecular weight of 639.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
PubChem CID101061217
Molecular FormulaC35H36F3NO7
Molecular Weight639.67 g/mol
Exact Mass639.24
IUPAC Namedimethyl (2R,4S)-2-(1,1-dicyclopropyl-2-oxo-2-phenylethyl)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(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)c1cccc2ccccc12
InChIInChI=1S/C35H36F3NO7/c1-21(26-15-9-13-22-10-7-8-14-27(22)26)39(31(42)35(36,37)38)28(30(41)45-2)20-33(44,32(43)46-3)34(24-16-17-24,25-18-19-25)29(40)23-11-5-4-6-12-23/h4-15,21,24-25,28,44H,16-20H2,1-3H3/t21-,28+,33+/m1/s1
InChIKeyXRKWYUBXNKQUST-VGASRGCDSA-N
XLogP5.82
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 55.82
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-naphthalen-1-ylethyl]-(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-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-phenylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101061216
dimethyl (2S,4S)-2-hydroxy-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]-2-(2-phenylprop-2-enyl)pentanedioate
CID 101069639
dimethyl (2S,4S)-2-hydroxy-2-(2-methylbut-3-en-2-yl)-4-[[(1R)-1-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate
CID 101069646

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-naphthalen-1-ylethyl]-(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-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate (CID 101061217) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c1cccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is XRKWYUBXNKQUST-VGASRGCDSA-N. The full InChI is InChI=1S/C35H36F3NO7/c1-21(26-15-9-13-22-10-7-8-14-27(22)26)39(31(42)35(36,37)38)28(30(41)45-2)20-33(44,32(43)46-3)34(24-16-17-24,25-18-19-25)29(40)23-11-5-4-6-12-23/h4-15,21,24-25,28,44H,16-20H2,1-3H3/t21-,28+,33+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 639.67 g/mol, XLogP of 5.82, 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-naphthalen-1-ylethyl]-(2,2,2-trifluoroacetyl)amino]pentanedioate is sourced from PubChem (CID 101061217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).