(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid

C28H34F3N3O5 — CID 67772398

IUPAC(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)C=C[C@H](CCc2ccccc2)NC(=O)[C@@H](N)C2CCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O3.C2HF3O2/c1-32-23-16-13-21(14-17-23)28-24(30)18-15-22(12-11-19-7-3-2-4-8-19)29-26(31)25(27)20-9-5-6-10-20;3-2(4,5)1(6)7/h2-4,7-8,13-18,20,22,25H,5-6,9-12,27H2,1H3,(H,28,30)(H,29,31);(H,6,7)/t22-,25-;/m0./s1
InChIKeyCYYWQAPUOGYLMA-YSCHMLPRSA-N
MW549.59 g/mol
LogP4.46
Rot. Bonds10

About (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid

(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 67772398) has the molecular formula C28H34F3N3O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID67772398
Molecular FormulaC28H34F3N3O5
Molecular Weight549.59 g/mol
Exact Mass549.25
IUPAC Name(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)C=C[C@H](CCc2ccccc2)NC(=O)[C@@H](N)C2CCCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O3.C2HF3O2/c1-32-23-16-13-21(14-17-23)28-24(30)18-15-22(12-11-19-7-3-2-4-8-19)29-26(31)25(27)20-9-5-6-10-20;3-2(4,5)1(6)7/h2-4,7-8,13-18,20,22,25H,5-6,9-12,27H2,1H3,(H,28,30)(H,29,31);(H,6,7)/t22-,25-;/m0./s1
InChIKeyCYYWQAPUOGYLMA-YSCHMLPRSA-N
XLogP4.46
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
(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
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67775138
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131740410
tert-butyl-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
CID 123902495
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(2-methylcyclohexyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773918
(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772976
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 86666411

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid (CID 67772398) is (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)C=C[C@H](CCc2ccccc2)NC(=O)[C@@H](N)C2CCCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is CYYWQAPUOGYLMA-YSCHMLPRSA-N. The full InChI is InChI=1S/C26H33N3O3.C2HF3O2/c1-32-23-16-13-21(14-17-23)28-24(30)18-15-22(12-11-19-7-3-2-4-8-19)29-26(31)25(27)20-9-5-6-10-20;3-2(4,5)1(6)7/h2-4,7-8,13-18,20,22,25H,5-6,9-12,27H2,1H3,(H,28,30)(H,29,31);(H,6,7)/t22-,25-;/m0./s1.
What are the key properties of (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid?
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 549.59 g/mol, XLogP of 4.46, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67772398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).