(2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid

C21H28F3N3O4 — CID 67774164

IUPAC(2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESCCC[C@@H](C=CC(=O)N1CCc2ccccc21)NC(=O)[C@@H](N)CC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-3-7-15(21-19(24)16(20)4-2)10-11-18(23)22-13-12-14-8-5-6-9-17(14)22;3-2(4,5)1(6)7/h5-6,8-11,15-16H,3-4,7,12-13,20H2,1-2H3,(H,21,24);(H,6,7)/t15-,16-;/m0./s1
InChIKeyMZLSHEXHRKKYBL-MOGJOVFKSA-N
MW443.47 g/mol
LogP2.79
Rot. Bonds7

About (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid

(2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 67774164) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID67774164
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Name(2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid
SMILESCCC[C@@H](C=CC(=O)N1CCc2ccccc21)NC(=O)[C@@H](N)CC.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N3O2.C2HF3O2/c1-3-7-15(21-19(24)16(20)4-2)10-11-18(23)22-13-12-14-8-5-6-9-17(14)22;3-2(4,5)1(6)7/h5-6,8-11,15-16H,3-4,7,12-13,20H2,1-2H3,(H,21,24);(H,6,7)/t15-,16-;/m0./s1
InChIKeyMZLSHEXHRKKYBL-MOGJOVFKSA-N
XLogP2.79
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
(E,4R,7S)-7-amino-1-(2,3-dihydroindol-1-yl)-4-(2-phenylethyl)non-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 158497033
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]piperidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 67774462
(2S)-2-amino-N-[(E,3S)-6-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-6-oxohex-4-en-3-yl]butanamide;2,2,2-trifluoroacetic acid
CID 67774225
[(2S)-2-[[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67773060
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-1-(2,3-dihydroindol-1-yl)-1,7-dioxo-7-(tritylamino)hept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10819586
(2S)-N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxohex-4-en-3-yl]-4-fluoropyrrolidine-2-carboxamide
CID 140583622
N-[(E,3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]piperidine-2-carboxamide
CID 140583705
(E,4R,7S)-7-amino-4-(cyclohexylmethyl)-1-(2,3-dihydroindol-1-yl)-8-thiophen-2-yloct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 159437596
2-amino-N-[1-cyclopropyl-4-(2,3-dihydroindol-1-yl)-4-oxobut-2-enyl]-3-methylbutanamide
CID 77352381
(2S)-2-[[(4S)-1-(2,3-dihydroindol-1-yl)-6-methyl-1-oxohept-2-en-4-yl]carbamoyl]azetidine-1-carboxylic acid
CID 67772748
[(2S)-2-[[(E,2S)-1-cyclobutyl-5-(2,3-dihydroindol-1-yl)-5-oxopent-3-en-2-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67774425

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid (CID 67774164) is (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid is CCC[C@@H](C=CC(=O)N1CCc2ccccc21)NC(=O)[C@@H](N)CC.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MZLSHEXHRKKYBL-MOGJOVFKSA-N. The full InChI is InChI=1S/C19H27N3O2.C2HF3O2/c1-3-7-15(21-19(24)16(20)4-2)10-11-18(23)22-13-12-14-8-5-6-9-17(14)22;3-2(4,5)1(6)7/h5-6,8-11,15-16H,3-4,7,12-13,20H2,1-2H3,(H,21,24);(H,6,7)/t15-,16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid?
(2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 443.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4S)-1-(2,3-dihydroindol-1-yl)-1-oxohept-2-en-4-yl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67774164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).