3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide

C20H21N5O3 — CID 167600571

IUPAC3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide
SMILESC/N=C/C(C(=O)NC(Cc1ccccc1)C(=O)C(N)=O)=C(N)c1ccncc1
InChIInChI=1S/C20H21N5O3/c1-23-12-15(17(21)14-7-9-24-10-8-14)20(28)25-16(18(26)19(22)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11,21H2,1H3,(H2,22,27)(H,25,28)/b17-15?,23-12+
InChIKeyYPLNNRDDPRJYEN-GNDWSJMASA-N
MW379.42 g/mol
LogP0.23
Rot. Bonds8

About 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide

3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide (PubChem CID 167600571) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide.

Molecular Properties

Compound Name3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide
PubChem CID167600571
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide
SMILESC/N=C/C(C(=O)NC(Cc1ccccc1)C(=O)C(N)=O)=C(N)c1ccncc1
InChIInChI=1S/C20H21N5O3/c1-23-12-15(17(21)14-7-9-24-10-8-14)20(28)25-16(18(26)19(22)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11,21H2,1H3,(H2,22,27)(H,25,28)/b17-15?,23-12+
InChIKeyYPLNNRDDPRJYEN-GNDWSJMASA-N
XLogP0.23
TPSA140.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[1-[[1-[(4-amino-3,4-dioxo-1-phenylbutan-2-yl)amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 174760143
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-methyl-3-pyridin-4-ylimidazole-4-carboxamide
CID 153385922
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyridin-4-ylimidazole-4-carboxamide
CID 153385592
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-pyridin-4-yl-3H-pyrrole-4-carboxamide
CID 153385629
(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide
CID 44581193
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-4-fluorobenzamide
CID 150964230
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674
N-[(2S)-1-oxo-1-[[(2S)-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 118066536
nitroso (2S)-2-(methylamino)-3-phenylpropanoate;hydrochloride
CID 174857329
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-(4-benzylpiperazin-1-yl)pyridine-4-carboxamide
CID 70035935
N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide
CID 58426253
methanamine;(3S)-3-(methylamino)-2-oxo-4-phenylbutanoic acid
CID 163483257

Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide?
The IUPAC name of 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide (CID 167600571) is 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide.
What is the SMILES notation for 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide?
The canonical SMILES for 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide is C/N=C/C(C(=O)NC(Cc1ccccc1)C(=O)C(N)=O)=C(N)c1ccncc1.
What is the InChIKey of 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide?
The InChIKey is YPLNNRDDPRJYEN-GNDWSJMASA-N. The full InChI is InChI=1S/C20H21N5O3/c1-23-12-15(17(21)14-7-9-24-10-8-14)20(28)25-16(18(26)19(22)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11,21H2,1H3,(H2,22,27)(H,25,28)/b17-15?,23-12+.
What are the key properties of 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide?
3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide has a molecular weight of 379.42 g/mol, XLogP of 0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-2-(methyliminomethyl)-3-pyridin-4-ylprop-2-enoyl]amino]-2-oxo-4-phenylbutanamide is sourced from PubChem (CID 167600571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).