(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide

C19H27N3O2 — CID 67772920

IUPAC(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide
SMILESCC[C@H](C)[C@@H](/C=C/C(=O)N1Cc2ccccc2C1)N[C@@H](C)C(N)=O
InChIInChI=1S/C19H27N3O2/c1-4-13(2)17(21-14(3)19(20)24)9-10-18(23)22-11-15-7-5-6-8-16(15)12-22/h5-10,13-14,17,21H,4,11-12H2,1-3H3,(H2,20,24)/b10-9+/t13-,14-,17+/m0/s1
InChIKeyRXTXCAQNFCBUEU-IURDUMQQSA-N
MW329.44 g/mol
LogP1.96
Rot. Bonds7

About (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide

(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide (PubChem CID 67772920) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide
PubChem CID67772920
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide
SMILESCC[C@H](C)[C@@H](/C=C/C(=O)N1Cc2ccccc2C1)N[C@@H](C)C(N)=O
InChIInChI=1S/C19H27N3O2/c1-4-13(2)17(21-14(3)19(20)24)9-10-18(23)22-11-15-7-5-6-8-16(15)12-22/h5-10,13-14,17,21H,4,11-12H2,1-3H3,(H2,20,24)/b10-9+/t13-,14-,17+/m0/s1
InChIKeyRXTXCAQNFCBUEU-IURDUMQQSA-N
XLogP1.96
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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,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
2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
CID 77352401
(E,4R,7S)-7-amino-1-(1,3-dihydroisoindol-2-yl)-4-(2,2-dimethylpropyl)non-2-ene-1,6-dione
CID 159171465
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
(E,4R)-6-[(2S)-azetidin-2-yl]-1-(1,3-dihydroisoindol-2-yl)-4-ethylhex-2-ene-1,6-dione
CID 160601167
(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-[1-(2-hydroxyphenyl)propylamino]propanamide
CID 43545377
methyl (2R,3R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylpentanoate
CID 51824958
2-(1,3-dihydroisoindole-2-carbonyl)butanethioamide
CID 62230666
1-hydroxyethyl 1,3-dihydroisoindole-2-carboxylate
CID 135376922

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide?
The IUPAC name of (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide (CID 67772920) is (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide.
What is the SMILES notation for (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide?
The canonical SMILES for (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide is CC[C@H](C)[C@@H](/C=C/C(=O)N1Cc2ccccc2C1)N[C@@H](C)C(N)=O.
What is the InChIKey of (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide?
The InChIKey is RXTXCAQNFCBUEU-IURDUMQQSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-4-13(2)17(21-14(3)19(20)24)9-10-18(23)22-11-15-7-5-6-8-16(15)12-22/h5-10,13-14,17,21H,4,11-12H2,1-3H3,(H2,20,24)/b10-9+/t13-,14-,17+/m0/s1.
What are the key properties of (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide?
(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide has a molecular weight of 329.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide is sourced from PubChem (CID 67772920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).