2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide

C26H33N3O2 — CID 77352401

IUPAC2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NC(C=CC(=O)N1Cc2ccccc2C1)CCc1ccccc1
InChIInChI=1S/C26H33N3O2/c1-3-19(2)25(27)26(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/h4-12,15-16,19,23,25H,3,13-14,17-18,27H2,1-2H3,(H,28,31)
InChIKeyAYYXYDVZYCTMIH-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.58
Rot. Bonds9

About 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide

2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide (PubChem CID 77352401) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
PubChem CID77352401
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide
SMILESCCC(C)C(N)C(=O)NC(C=CC(=O)N1Cc2ccccc2C1)CCc1ccccc1
InChIInChI=1S/C26H33N3O2/c1-3-19(2)25(27)26(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/h4-12,15-16,19,23,25H,3,13-14,17-18,27H2,1-2H3,(H,28,31)
InChIKeyAYYXYDVZYCTMIH-UHFFFAOYSA-N
XLogP3.58
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide with MolForge

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Related Compounds

(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide
CID 67771958
(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-[1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]propanamide
CID 77352358
(2S)-2-amino-N-[(3S)-6-(2,3-dihydroindol-1-yl)-6-oxo-1-phenylhex-4-en-3-yl]butanamide
CID 67772432
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-6-phenylhex-2-enamide
CID 50938788
(2S)-2-[[(E,4S,5S)-1-(1,3-dihydroisoindol-2-yl)-5-methyl-1-oxohept-2-en-4-yl]amino]propanamide
CID 67772920
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenyl-N-propylhex-2-enamide
CID 50938680
(2S)-2-amino-3-methyl-N-(2-phenylethyl)pentanamide;hydrochloride
CID 67640844
(2S)-2-amino-3-methyl-N-(3-phenylpropyl)pentanamide
CID 22690930
2-amino-3-methyl-N-(1-phenylpentan-2-yl)pentanamide;hydrochloride
CID 119772630
2-amino-3-methyl-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115753423

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide?
The IUPAC name of 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide (CID 77352401) is 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide.
What is the SMILES notation for 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide?
The canonical SMILES for 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide is CCC(C)C(N)C(=O)NC(C=CC(=O)N1Cc2ccccc2C1)CCc1ccccc1.
What is the InChIKey of 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide?
The InChIKey is AYYXYDVZYCTMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-3-19(2)25(27)26(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/h4-12,15-16,19,23,25H,3,13-14,17-18,27H2,1-2H3,(H,28,31).
What are the key properties of 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide?
2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide has a molecular weight of 419.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]-3-methylpentanamide is sourced from PubChem (CID 77352401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).