(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid

C28H34F3N3O4 — CID 67774222

IUPAC(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](C)[C@H](N[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CCc1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O2.C2HF3O2/c1-3-19(2)25(26(27)31)28-23(14-13-20-9-5-4-6-10-20)15-16-24(30)29-17-21-11-7-8-12-22(21)18-29;3-2(4,5)1(6)7/h4-12,15-16,19,23,25,28H,3,13-14,17-18H2,1-2H3,(H2,27,31);(H,6,7)/b16-15+;/t19-,23+,25+;/m1./s1
InChIKeyNQYNZPFBWQICDZ-PKAQJSHDSA-N
MW533.59 g/mol
LogP4.21
Rot. Bonds10

About (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid

(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 67774222) has the molecular formula C28H34F3N3O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID67774222
Molecular FormulaC28H34F3N3O4
Molecular Weight533.59 g/mol
Exact Mass533.25
IUPAC Name(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCC[C@@H](C)[C@H](N[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CCc1ccccc1)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N3O2.C2HF3O2/c1-3-19(2)25(26(27)31)28-23(14-13-20-9-5-4-6-10-20)15-16-24(30)29-17-21-11-7-8-12-22(21)18-29;3-2(4,5)1(6)7/h4-12,15-16,19,23,25,28H,3,13-14,17-18H2,1-2H3,(H2,27,31);(H,6,7)/b16-15+;/t19-,23+,25+;/m1./s1
InChIKeyNQYNZPFBWQICDZ-PKAQJSHDSA-N
XLogP4.21
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide
CID 67772920
(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide
CID 67771958
(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)oct-2-ene-1,6-dione;2,2,2-trifluoroacetic acid
CID 161353608
2-amino-N-[1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]propanamide
CID 77352358
(2S)-2-[[1-cyclohexyl-5-(1,3-dihydroisoindol-2-yl)-5-oxopent-3-en-2-yl]amino]propanamide
CID 67977438
(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,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
(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione
CID 159171465
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67775138
(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid (CID 67774222) is (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid is CC[C@@H](C)[C@H](N[C@H](/C=C/C(=O)N1Cc2ccccc2C1)CCc1ccccc1)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is NQYNZPFBWQICDZ-PKAQJSHDSA-N. The full InChI is InChI=1S/C26H33N3O2.C2HF3O2/c1-3-19(2)25(26(27)31)28-23(14-13-20-9-5-4-6-10-20)15-16-24(30)29-17-21-11-7-8-12-22(21)18-29;3-2(4,5)1(6)7/h4-12,15-16,19,23,25,28H,3,13-14,17-18H2,1-2H3,(H2,27,31);(H,6,7)/b16-15+;/t19-,23+,25+;/m1./s1.
What are the key properties of (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.59 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(E,3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]amino]-3-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67774222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).