3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid

C40H39F3N2O4 — CID 20742128

IUPAC3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H39F3N2O4/c1-26(34-12-5-6-13-35(34)32-10-7-11-33(25-32)40(41,42)43)45-39(49)36(30-20-18-29(19-21-30)28-8-3-2-4-9-28)24-27-14-16-31(17-15-27)38(48)44-23-22-37(46)47/h5-8,10-21,25-26,36H,2-4,9,22-24H2,1H3,(H,44,48)(H,45,49)(H,46,47)
InChIKeyNRIFJEULBMIPEZ-UHFFFAOYSA-N
MW668.76 g/mol
LogP8.74
Rot. Bonds12

About 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid (PubChem CID 20742128) has the molecular formula C40H39F3N2O4 and a molecular weight of 668.76 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
PubChem CID20742128
Molecular FormulaC40H39F3N2O4
Molecular Weight668.76 g/mol
Exact Mass668.29
IUPAC Name3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccccc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C40H39F3N2O4/c1-26(34-12-5-6-13-35(34)32-10-7-11-33(25-32)40(41,42)43)45-39(49)36(30-20-18-29(19-21-30)28-8-3-2-4-9-28)24-27-14-16-31(17-15-27)38(48)44-23-22-37(46)47/h5-8,10-21,25-26,36H,2-4,9,22-24H2,1H3,(H,44,48)(H,45,49)(H,46,47)
InChIKeyNRIFJEULBMIPEZ-UHFFFAOYSA-N
XLogP8.74
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 58.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

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CID 9917101
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CID 44411872
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(cyclohexylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44442559
N-[(2S)-1-oxo-6-[(2-phenylcyclopropyl)amino]-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-yl]-4-phenylbenzamide
CID 76282703
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095663
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CID 46884013
SARS-CoV-2 PLpro Inhibitor, 15
CID 156907236
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CID 23723085
4-[[1-[1-(5,7-difluoronaphthalene-1-carbonyl)piperidin-4-yl]piperidin-4-yl]methyl]-N-propan-2-ylbenzamide
CID 44295712
4-[[1-[1-(4,5-difluoronaphthalene-1-carbonyl)piperidin-4-yl]piperidin-4-yl]methyl]-N-propan-2-ylbenzamide
CID 44296006
N-[2-(dimethylamino)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44397432

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid (CID 20742128) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid is CC(NC(=O)C(Cc1ccc(C(=O)NCCC(=O)O)cc1)c1ccc(C2=CCCCC2)cc1)c1ccccc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid?
The InChIKey is NRIFJEULBMIPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39F3N2O4/c1-26(34-12-5-6-13-35(34)32-10-7-11-33(25-32)40(41,42)43)45-39(49)36(30-20-18-29(19-21-30)28-8-3-2-4-9-28)24-27-14-16-31(17-15-27)38(48)44-23-22-37(46)47/h5-8,10-21,25-26,36H,2-4,9,22-24H2,1H3,(H,44,48)(H,45,49)(H,46,47).
What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid has a molecular weight of 668.76 g/mol, XLogP of 8.74, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-oxo-3-[1-[2-[3-(trifluoromethyl)phenyl]phenyl]ethylamino]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).