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

C22H26F3N3O5S — CID 67772976

IUPAC(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](/C=C/C(=O)Nc1ccc(OC)cc1)NC(=O)[C@@H](N)Cc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3S.C2HF3O2/c1-3-14(23-20(25)18(21)13-17-5-4-12-27-17)8-11-19(24)22-15-6-9-16(26-2)10-7-15;3-2(4,5)1(6)7/h4-12,14,18H,3,13,21H2,1-2H3,(H,22,24)(H,23,25);(H,6,7)/b11-8+;/t14-,18-;/m0./s1
InChIKeyHNDZTDCCTHWSPQ-KRBPGIJUSA-N
MW501.53 g/mol
LogP3.35
Rot. Bonds9

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

(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 67772976) has the molecular formula C22H26F3N3O5S and a molecular weight of 501.53 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID67772976
Molecular FormulaC22H26F3N3O5S
Molecular Weight501.53 g/mol
Exact Mass501.15
IUPAC Name(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](/C=C/C(=O)Nc1ccc(OC)cc1)NC(=O)[C@@H](N)Cc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3S.C2HF3O2/c1-3-14(23-20(25)18(21)13-17-5-4-12-27-17)8-11-19(24)22-15-6-9-16(26-2)10-7-15;3-2(4,5)1(6)7/h4-12,14,18H,3,13,21H2,1-2H3,(H,22,24)(H,23,25);(H,6,7)/b11-8+;/t14-,18-;/m0./s1
InChIKeyHNDZTDCCTHWSPQ-KRBPGIJUSA-N
XLogP3.35
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.53
LogP ≤ 53.35
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

(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
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(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
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833
(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
(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
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773808
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 (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid (CID 67772976) is (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid is CC[C@@H](/C=C/C(=O)Nc1ccc(OC)cc1)NC(=O)[C@@H](N)Cc1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is HNDZTDCCTHWSPQ-KRBPGIJUSA-N. The full InChI is InChI=1S/C20H25N3O3S.C2HF3O2/c1-3-14(23-20(25)18(21)13-17-5-4-12-27-17)8-11-19(24)22-15-6-9-16(26-2)10-7-15;3-2(4,5)1(6)7/h4-12,14,18H,3,13,21H2,1-2H3,(H,22,24)(H,23,25);(H,6,7)/b11-8+;/t14-,18-;/m0./s1.
What are the key properties of (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid?
(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 501.53 g/mol, XLogP of 3.35, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67772976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).