(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide

C28H28F3N3O3 — CID 135914594

IUPAC(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide
SMILESCC(C)[C@H](/N=C/c1ccccc1O)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O3/c1-18(2)25(32-17-20-10-6-7-11-24(20)35)27(37)34-23(16-19-8-4-3-5-9-19)26(36)33-22-14-12-21(13-15-22)28(29,30)31/h3-15,17-18,23,25,35H,16H2,1-2H3,(H,33,36)(H,34,37)/b32-17+/t23-,25+/m1/s1
InChIKeyGJEWQPBWVAIZEO-YLPOVYCGSA-N
MW511.54 g/mol
LogP5.22
Rot. Bonds9

About (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide

(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide (PubChem CID 135914594) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide
PubChem CID135914594
Molecular FormulaC28H28F3N3O3
Molecular Weight511.54 g/mol
Exact Mass511.21
IUPAC Name(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide
SMILESCC(C)[C@H](/N=C/c1ccccc1O)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3N3O3/c1-18(2)25(32-17-20-10-6-7-11-24(20)35)27(37)34-23(16-19-8-4-3-5-9-19)26(36)33-22-14-12-21(13-15-22)28(29,30)31/h3-15,17-18,23,25,35H,16H2,1-2H3,(H,33,36)(H,34,37)/b32-17+/t23-,25+/m1/s1
InChIKeyGJEWQPBWVAIZEO-YLPOVYCGSA-N
XLogP5.22
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.54
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-hydroxyphenyl)methylideneamino]-N-[(2S)-1-hydroxy-1,1,3-triphenylpropan-2-yl]-3-methylbutanamide
CID 136729180
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
(2R)-2-[[(2R)-2-methoxypropanoyl]amino]-N,3-diphenylpropanamide
CID 95617951
3-phenyl-N-[4-(trifluoromethyl)phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43870653
2-(carbamoylamino)-3-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 18164591
N-[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 42904742
tert-butyl N-[(2R)-1-[[(2S)-1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10528401
N-(4-anilinophenyl)-2-(carbamoylamino)-3-phenylpropanamide
CID 134008809
(2S)-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26005525
(2S)-2-[(Z)-(2-methylphenyl)methylideneamino]oxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7670510
2-[2-[[2-[[2-[[2-[[4-(4-methylanilino)-4-oxobutanoyl]amino]-4-phenylbutanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-3-phenylpropanoic acid
CID 90725297
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide?
The IUPAC name of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide (CID 135914594) is (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide is CC(C)[C@H](/N=C/c1ccccc1O)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide?
The InChIKey is GJEWQPBWVAIZEO-YLPOVYCGSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-18(2)25(32-17-20-10-6-7-11-24(20)35)27(37)34-23(16-19-8-4-3-5-9-19)26(36)33-22-14-12-21(13-15-22)28(29,30)31/h3-15,17-18,23,25,35H,16H2,1-2H3,(H,33,36)(H,34,37)/b32-17+/t23-,25+/m1/s1.
What are the key properties of (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide?
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide has a molecular weight of 511.54 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methyl-N-[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]butanamide is sourced from PubChem (CID 135914594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).