(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde

C23H23F3N4O6S — CID 161215569

IUPAC(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde
SMILESNC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1.O=CC(F)(F)F
InChIInChI=1S/C21H22N4O5S.C2HF3O/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30;3-2(4,5)1-6/h1-9,12,16-17H,10-11,22H2,(H2,23,27)(H,24,28)(H,25,26);1H/t16-,17-;/m0./s1
InChIKeyUWUUBHHLEIKWMS-QJHJCNPRSA-N
MW540.52 g/mol
LogP0.32
Rot. Bonds8

About (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde

(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde (PubChem CID 161215569) has the molecular formula C23H23F3N4O6S and a molecular weight of 540.52 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde
PubChem CID161215569
Molecular FormulaC23H23F3N4O6S
Molecular Weight540.52 g/mol
Exact Mass540.13
IUPAC Name(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde
SMILESNC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1.O=CC(F)(F)F
InChIInChI=1S/C21H22N4O5S.C2HF3O/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30;3-2(4,5)1-6/h1-9,12,16-17H,10-11,22H2,(H2,23,27)(H,24,28)(H,25,26);1H/t16-,17-;/m0./s1
InChIKeyUWUUBHHLEIKWMS-QJHJCNPRSA-N
XLogP0.32
TPSA178.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.52
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]propanamide
CID 58746729
(2S)-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenyl-2-[(2-phenylacetyl)amino]propanamide
CID 58746618
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-phenylbutanamide
CID 14991605
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]-N-[(2S)-1-oxo-1-(pentylamino)-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide
CID 58746527
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanamide
CID 7016090
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
CID 134827658
2-amino-N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-phenylpropanamide
CID 19882267
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde (CID 161215569) is (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde is NC(=O)[C@H](Cc1ccc(C2=CC(=O)NS2(=O)=O)cc1)NC(=O)[C@@H](N)Cc1ccccc1.O=CC(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde?
The InChIKey is UWUUBHHLEIKWMS-QJHJCNPRSA-N. The full InChI is InChI=1S/C21H22N4O5S.C2HF3O/c22-16(10-13-4-2-1-3-5-13)21(28)24-17(20(23)27)11-14-6-8-15(9-7-14)18-12-19(26)25-31(18,29)30;3-2(4,5)1-6/h1-9,12,16-17H,10-11,22H2,(H2,23,27)(H,24,28)(H,25,26);1H/t16-,17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde?
(2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 540.52 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-amino-1-oxo-3-[4-(1,1,3-trioxo-1,2-thiazol-5-yl)phenyl]propan-2-yl]-3-phenylpropanamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161215569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).