(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

C26H32F3N3O4S — CID 67773469

IUPAC(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
SMILESCC(C)(C)C[C@@H](/C=C/C(=O)N1Cc2ccccc2C1)NC(=O)[C@@H](N)Cc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O2S.C2HF3O2/c1-24(2,3)14-19(26-23(29)21(25)13-20-9-6-12-30-20)10-11-22(28)27-15-17-7-4-5-8-18(17)16-27;3-2(4,5)1(6)7/h4-12,19,21H,13-16,25H2,1-3H3,(H,26,29);(H,6,7)/b11-10+;/t19-,21+;/m1./s1
InChIKeyRVQLJFNUGDJHLC-QNCHYYTOSA-N
MW539.62 g/mol
LogP4.27
Rot. Bonds7

About (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

(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 (PubChem CID 67773469) has the molecular formula C26H32F3N3O4S and a molecular weight of 539.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67773469
Molecular FormulaC26H32F3N3O4S
Molecular Weight539.62 g/mol
Exact Mass539.21
IUPAC Name(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
SMILESCC(C)(C)C[C@@H](/C=C/C(=O)N1Cc2ccccc2C1)NC(=O)[C@@H](N)Cc1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H31N3O2S.C2HF3O2/c1-24(2,3)14-19(26-23(29)21(25)13-20-9-6-12-30-20)10-11-22(28)27-15-17-7-4-5-8-18(17)16-27;3-2(4,5)1(6)7/h4-12,19,21H,13-16,25H2,1-3H3,(H,26,29);(H,6,7)/b11-10+;/t19-,21+;/m1./s1
InChIKeyRVQLJFNUGDJHLC-QNCHYYTOSA-N
XLogP4.27
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C[C@@H](/C=C/C(=O)N1Cc2ccccc2C1)NC(=O)[C@@H](N)Cc1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (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?
The InChIKey is RVQLJFNUGDJHLC-QNCHYYTOSA-N. The full InChI is InChI=1S/C24H31N3O2S.C2HF3O2/c1-24(2,3)14-19(26-23(29)21(25)13-20-9-6-12-30-20)10-11-22(28)27-15-17-7-4-5-8-18(17)16-27;3-2(4,5)1(6)7/h4-12,19,21H,13-16,25H2,1-3H3,(H,26,29);(H,6,7)/b11-10+;/t19-,21+;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 539.62 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67773469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).