(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid

C25H32F3N3O5S — CID 67773432

IUPAC(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)C=C[C@H](CC(C)(C)C)NC(=O)[C@@H](N)Cc2cccs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3O3S.C2HF3O2/c1-23(2,3)15-17(26-22(28)20(24)14-19-6-5-13-30-19)9-12-21(27)25-16-7-10-18(29-4)11-8-16;3-2(4,5)1(6)7/h5-13,17,20H,14-15,24H2,1-4H3,(H,25,27)(H,26,28);(H,6,7)/t17-,20+;/m1./s1
InChIKeyZUAHUNGEFDOGMA-XLCHORMMSA-N
MW543.61 g/mol
LogP4.38
Rot. Bonds9

About (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid

(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 67773432) has the molecular formula C25H32F3N3O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID67773432
Molecular FormulaC25H32F3N3O5S
Molecular Weight543.61 g/mol
Exact Mass543.20
IUPAC Name(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)C=C[C@H](CC(C)(C)C)NC(=O)[C@@H](N)Cc2cccs2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H31N3O3S.C2HF3O2/c1-23(2,3)15-17(26-22(28)20(24)14-19-6-5-13-30-19)9-12-21(27)25-16-7-10-18(29-4)11-8-16;3-2(4,5)1(6)7/h5-13,17,20H,14-15,24H2,1-4H3,(H,25,27)(H,26,28);(H,6,7)/t17-,20+;/m1./s1
InChIKeyZUAHUNGEFDOGMA-XLCHORMMSA-N
XLogP4.38
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772976
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833
(2S)-2-amino-N-[(E,4S)-1-(1,3-dihydroisoindol-2-yl)-6,6-dimethyl-1-oxohept-2-en-4-yl]-3-thiophen-2-ylpropanamide;2,2,2-trifluoroacetic acid
CID 67773469
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
CID 123902495
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773808
(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-6-methylhept-2-enamide
CID 67773961
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
N-(4-methoxyphenyl)-2-phenyl-2-[(2-thiophen-2-ylacetyl)amino]acetamide
CID 3378615
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
2-amino-N-methyl-3-thiophen-2-ylpropanamide
CID 18343482

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid (CID 67773432) is (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)C=C[C@H](CC(C)(C)C)NC(=O)[C@@H](N)Cc2cccs2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is ZUAHUNGEFDOGMA-XLCHORMMSA-N. The full InChI is InChI=1S/C23H31N3O3S.C2HF3O2/c1-23(2,3)15-17(26-22(28)20(24)14-19-6-5-13-30-19)9-12-21(27)25-16-7-10-18(29-4)11-8-16;3-2(4,5)1(6)7/h5-13,17,20H,14-15,24H2,1-4H3,(H,25,27)(H,26,28);(H,6,7)/t17-,20+;/m1./s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid?
(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67773432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).