benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate

C30H29F6NO4 — CID 159421915

IUPACbenzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate
SMILESC[C@@H](OC[C@@](CCC(=O)CN)(C(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F6NO4/c1-20(22-14-24(29(31,32)33)16-25(15-22)30(34,35)36)41-19-28(13-12-26(38)17-37,23-10-6-3-7-11-23)27(39)40-18-21-8-4-2-5-9-21/h2-11,14-16,20H,12-13,17-19,37H2,1H3/t20-,28-/m1/s1
InChIKeyLPWHJSDRWGJLJI-PIIWDFAUSA-N
MW581.55 g/mol
LogP6.79
Rot. Bonds12

About benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate

benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate (PubChem CID 159421915) has the molecular formula C30H29F6NO4 and a molecular weight of 581.55 g/mol. Its IUPAC name is benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate.

Molecular Properties

Compound Namebenzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate
PubChem CID159421915
Molecular FormulaC30H29F6NO4
Molecular Weight581.55 g/mol
Exact Mass581.20
IUPAC Namebenzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate
SMILESC[C@@H](OC[C@@](CCC(=O)CN)(C(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H29F6NO4/c1-20(22-14-24(29(31,32)33)16-25(15-22)30(34,35)36)41-19-28(13-12-26(38)17-37,23-10-6-3-7-11-23)27(39)40-18-21-8-4-2-5-9-21/h2-11,14-16,20H,12-13,17-19,37H2,1H3/t20-,28-/m1/s1
InChIKeyLPWHJSDRWGJLJI-PIIWDFAUSA-N
XLogP6.79
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate?
The IUPAC name of benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate (CID 159421915) is benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate.
What is the SMILES notation for benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate?
The canonical SMILES for benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate is C[C@@H](OC[C@@](CCC(=O)CN)(C(=O)OCc1ccccc1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate?
The InChIKey is LPWHJSDRWGJLJI-PIIWDFAUSA-N. The full InChI is InChI=1S/C30H29F6NO4/c1-20(22-14-24(29(31,32)33)16-25(15-22)30(34,35)36)41-19-28(13-12-26(38)17-37,23-10-6-3-7-11-23)27(39)40-18-21-8-4-2-5-9-21/h2-11,14-16,20H,12-13,17-19,37H2,1H3/t20-,28-/m1/s1.
What are the key properties of benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate?
benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate has a molecular weight of 581.55 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-6-amino-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-oxo-2-phenylhexanoate is sourced from PubChem (CID 159421915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).