N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide

C16H25N3O5 — CID 145224405

IUPACN-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
SMILESC[C@@H](C=O)NC(=O)CCCCC(=O)NCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C16H25N3O5/c1-13(12-21)18-15(23)7-4-3-6-14(22)17-9-10-19(2)16(24)8-5-11-20/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3,(H,17,22)(H,18,23)/b8-5-/t13-/m0/s1
InChIKeyJZVCGRLRXBOUEG-UJZCVKTISA-N
MW339.39 g/mol
LogP-0.42
Rot. Bonds12

About N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide

N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide (PubChem CID 145224405) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide.

Molecular Properties

Compound NameN-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
PubChem CID145224405
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC NameN-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
SMILESC[C@@H](C=O)NC(=O)CCCCC(=O)NCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C16H25N3O5/c1-13(12-21)18-15(23)7-4-3-6-14(22)17-9-10-19(2)16(24)8-5-11-20/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3,(H,17,22)(H,18,23)/b8-5-/t13-/m0/s1
InChIKeyJZVCGRLRXBOUEG-UJZCVKTISA-N
XLogP-0.42
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
CID 177148979
(Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide
CID 138457788
N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
CID 178170142
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide
CID 176555739
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide;propane
CID 176555738
7-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]heptanamide
CID 62642436
(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide
CID 145077046
10-[2-(dimethylamino)ethylamino]-10-oxodecanoic acid
CID 51038800
5-methyl-N-[2-[methyl(2-methylpropanoyl)amino]ethyl]-4-oxohexanamide
CID 88917606
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[2-methyl-4-[4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoylamino]butan-2-yl]oxybutanoate
CID 143320996
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
6-[(2-iodoacetyl)amino]-N-[(2S)-3-methyl-1-oxobutan-2-yl]hexanamide
CID 174947831

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide?
The IUPAC name of N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide (CID 145224405) is N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide.
What is the SMILES notation for N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide?
The canonical SMILES for N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide is C[C@@H](C=O)NC(=O)CCCCC(=O)NCCN(C)C(=O)/C=C\C=O.
What is the InChIKey of N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide?
The InChIKey is JZVCGRLRXBOUEG-UJZCVKTISA-N. The full InChI is InChI=1S/C16H25N3O5/c1-13(12-21)18-15(23)7-4-3-6-14(22)17-9-10-19(2)16(24)8-5-11-20/h5,8,11-13H,3-4,6-7,9-10H2,1-2H3,(H,17,22)(H,18,23)/b8-5-/t13-/m0/s1.
What are the key properties of N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide?
N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide has a molecular weight of 339.39 g/mol, XLogP of -0.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide is sourced from PubChem (CID 145224405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).