(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide

C26H33N3O3 — CID 50939033

IUPAC(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@@H](N)C2CCCC2)cc1
InChIInChI=1S/C26H33N3O3/c1-32-23-16-13-21(14-17-23)28-24(30)18-15-22(12-11-19-7-3-2-4-8-19)29-26(31)25(27)20-9-5-6-10-20/h2-4,7-8,13-18,20,22,25H,5-6,9-12,27H2,1H3,(H,28,30)(H,29,31)/b18-15+/t22-,25-/m0/s1
InChIKeyNVRUZKHFVLNDGJ-PYRLIESWSA-N
MW435.57 g/mol
LogP3.83
Rot. Bonds10

About (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide

(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide (PubChem CID 50939033) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
PubChem CID50939033
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@@H](N)C2CCCC2)cc1
InChIInChI=1S/C26H33N3O3/c1-32-23-16-13-21(14-17-23)28-24(30)18-15-22(12-11-19-7-3-2-4-8-19)29-26(31)25(27)20-9-5-6-10-20/h2-4,7-8,13-18,20,22,25H,5-6,9-12,27H2,1H3,(H,28,30)(H,29,31)/b18-15+/t22-,25-/m0/s1
InChIKeyNVRUZKHFVLNDGJ-PYRLIESWSA-N
XLogP3.83
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide with MolForge

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Related Compounds

(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131740410
tert-butyl-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 67773053
methyl 4-[[(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-6-phenylhex-2-enoyl]amino]benzoate
CID 50938569
4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
CID 123902495
N-tert-butyl-N-[(2S)-1-[[(E,3S)-6-(4-methoxyanilino)-6-oxo-1-phenylhex-4-en-3-yl]amino]-1-oxobutan-2-yl]carbamate
CID 86666411
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(3-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67773808
(2S)-2-amino-2-cyclopropyl-N-[(3S)-6-(1,3-dihydroisoindol-2-yl)-6-oxo-1-phenylhex-4-en-3-yl]acetamide
CID 67771958
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide
CID 67772698
(4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-cyclohexyl-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67775138

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide (CID 50939033) is (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide is COc1ccc(NC(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@@H](N)C2CCCC2)cc1.
What is the InChIKey of (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide?
The InChIKey is NVRUZKHFVLNDGJ-PYRLIESWSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-32-23-16-13-21(14-17-23)28-24(30)18-15-22(12-11-19-7-3-2-4-8-19)29-26(31)25(27)20-9-5-6-10-20/h2-4,7-8,13-18,20,22,25H,5-6,9-12,27H2,1H3,(H,28,30)(H,29,31)/b18-15+/t22-,25-/m0/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide?
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide has a molecular weight of 435.57 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide is sourced from PubChem (CID 50939033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).