4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide

C20H29N3O3 — CID 123902495

IUPAC4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
SMILESCOc1ccc(NC(=O)C=CC(CC2CC2)NC(=O)C(N)C(C)C)cc1
InChIInChI=1S/C20H29N3O3/c1-13(2)19(21)20(25)23-16(12-14-4-5-14)8-11-18(24)22-15-6-9-17(26-3)10-7-15/h6-11,13-14,16,19H,4-5,12,21H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyUTQKIZDUFIILII-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.46
Rot. Bonds9

About 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide

4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide (PubChem CID 123902495) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide.

Molecular Properties

Compound Name4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
PubChem CID123902495
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide
SMILESCOc1ccc(NC(=O)C=CC(CC2CC2)NC(=O)C(N)C(C)C)cc1
InChIInChI=1S/C20H29N3O3/c1-13(2)19(21)20(25)23-16(12-14-4-5-14)8-11-18(24)22-15-6-9-17(26-3)10-7-15/h6-11,13-14,16,19H,4-5,12,21H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyUTQKIZDUFIILII-UHFFFAOYSA-N
XLogP2.46
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.46
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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Related Compounds

(4S)-4-[[(2S)-2-aminopropanoyl]amino]-4-cyclopropyl-N-(4-methoxyphenyl)but-2-enamide
CID 67772698
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide
CID 50939833
(E,4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939033
(E,4S)-4-[[(2S)-2-aminopropanoyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 50939161
(E)-N-(4-methoxyphenyl)-4-methylpent-2-enamide
CID 127125735
(4S)-4-[[(2S)-2-amino-2-cyclopentylacetyl]amino]-N-(4-methoxyphenyl)-6-phenylhex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772398
4-amino-N-(4-methoxyphenyl)-6-phenylhex-2-enamide
CID 77352806
(E,4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)hex-2-enamide;2,2,2-trifluoroacetic acid
CID 67772976
(4S)-4-[[(2S)-2-amino-3-thiophen-2-ylpropanoyl]amino]-N-(4-methoxyphenyl)-6,6-dimethylhept-2-enamide;2,2,2-trifluoroacetic acid
CID 67773432
2-amino-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide;hydrochloride
CID 119280468
(E)-N'-(4-methoxyphenyl)-N-(2-methylpropyl)but-2-enediamide
CID 110172316
[(2S)-2-[[(E,3S)-6-(4-methoxyanilino)-6-oxohex-4-en-3-yl]carbamoyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 67773238

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide?
The IUPAC name of 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide (CID 123902495) is 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide.
What is the SMILES notation for 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide?
The canonical SMILES for 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide is COc1ccc(NC(=O)C=CC(CC2CC2)NC(=O)C(N)C(C)C)cc1.
What is the InChIKey of 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide?
The InChIKey is UTQKIZDUFIILII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-13(2)19(21)20(25)23-16(12-14-4-5-14)8-11-18(24)22-15-6-9-17(26-3)10-7-15/h6-11,13-14,16,19H,4-5,12,21H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide?
4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide has a molecular weight of 359.47 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-methylbutanoyl)amino]-5-cyclopropyl-N-(4-methoxyphenyl)pent-2-enamide is sourced from PubChem (CID 123902495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).