benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate

C31H32F3N3O5 — CID 138550186

IUPACbenzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate
SMILESN[C@@H](Cc1cccc(Oc2cccc(C[C@@H](C(=O)OCc3ccccc3)N3CCCC3=O)c2)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H32F3N3O5/c32-31(33,34)20-36-29(39)26(35)17-22-9-4-11-24(15-22)42-25-12-5-10-23(16-25)18-27(37-14-6-13-28(37)38)30(40)41-19-21-7-2-1-3-8-21/h1-5,7-12,15-16,26-27H,6,13-14,17-20,35H2,(H,36,39)/t26-,27-/m0/s1
InChIKeyNPZYXPJVDNCEOL-SVBPBHIXSA-N
MW583.61 g/mol
LogP4.30
Rot. Bonds12

About benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate

benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate (PubChem CID 138550186) has the molecular formula C31H32F3N3O5 and a molecular weight of 583.61 g/mol. Its IUPAC name is benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Namebenzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate
PubChem CID138550186
Molecular FormulaC31H32F3N3O5
Molecular Weight583.61 g/mol
Exact Mass583.23
IUPAC Namebenzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate
SMILESN[C@@H](Cc1cccc(Oc2cccc(C[C@@H](C(=O)OCc3ccccc3)N3CCCC3=O)c2)c1)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H32F3N3O5/c32-31(33,34)20-36-29(39)26(35)17-22-9-4-11-24(15-22)42-25-12-5-10-23(16-25)18-27(37-14-6-13-28(37)38)30(40)41-19-21-7-2-1-3-8-21/h1-5,7-12,15-16,26-27H,6,13-14,17-20,35H2,(H,36,39)/t26-,27-/m0/s1
InChIKeyNPZYXPJVDNCEOL-SVBPBHIXSA-N
XLogP4.30
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.61
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate with MolForge

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Related Compounds

(2S)-2-acetamido-3-[3-[3-[(2S)-2-[[(2S)-2-aminopentanoyl]amino]-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]propanoic acid
CID 138550019
(2S)-3-(3-hydroxyphenyl)-2-(2-oxopyrrolidin-1-yl)propanoic acid
CID 138550489
2-(2-oxopyrrolidin-1-yl)-3-(3-prop-2-enoxyphenyl)propanoic acid
CID 138550487
2-amino-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-phenylpropanamide
CID 119289931
2-amino-N-[(5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-(3-phenoxyphenyl)propanamide;2,2,2-trifluoroacetic acid
CID 166323318
2-amino-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide
CID 119285797
N-benzyl-2-(2-oxoazetidin-1-yl)-3-phenylpropanamide
CID 5278763
benzyl (2S)-3-methyl-2-(2-oxopiperidin-1-yl)butanoate
CID 130457082
benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate
CID 19993931
tert-butyl (2S)-2-(2-oxopyrrolidin-1-yl)-6-(phenylmethoxycarbonylamino)hexanoate
CID 59616395
2-amino-N-ethyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 70927054
4-[(2-amino-3-phenylpropanoyl)amino]-2,2-difluoro-3-hydroxy-N-(2,2,2-trifluoroethyl)butanamide
CID 166734854

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate?
The IUPAC name of benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate (CID 138550186) is benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate?
The canonical SMILES for benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate is N[C@@H](Cc1cccc(Oc2cccc(C[C@@H](C(=O)OCc3ccccc3)N3CCCC3=O)c2)c1)C(=O)NCC(F)(F)F.
What is the InChIKey of benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate?
The InChIKey is NPZYXPJVDNCEOL-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H32F3N3O5/c32-31(33,34)20-36-29(39)26(35)17-22-9-4-11-24(15-22)42-25-12-5-10-23(16-25)18-27(37-14-6-13-28(37)38)30(40)41-19-21-7-2-1-3-8-21/h1-5,7-12,15-16,26-27H,6,13-14,17-20,35H2,(H,36,39)/t26-,27-/m0/s1.
What are the key properties of benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate?
benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate has a molecular weight of 583.61 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-3-[3-[3-[(2S)-2-amino-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]phenoxy]phenyl]-2-(2-oxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 138550186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).