2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide

C20H27N3O3 — CID 49209114

IUPAC2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide
SMILESC#CCNC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccccc1C
InChIInChI=1S/C20H27N3O3/c1-5-11-21-18(24)10-12-22-20(26)17(13-14(2)3)23-19(25)16-9-7-6-8-15(16)4/h1,6-9,14,17H,10-13H2,2-4H3,(H,21,24)(H,22,26)(H,23,25)
InChIKeyXTTJGKBKFDSVDA-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.40
Rot. Bonds9

About 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide

2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide (PubChem CID 49209114) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide
PubChem CID49209114
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide
SMILESC#CCNC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccccc1C
InChIInChI=1S/C20H27N3O3/c1-5-11-21-18(24)10-12-22-20(26)17(13-14(2)3)23-19(25)16-9-7-6-8-15(16)4/h1,6-9,14,17H,10-13H2,2-4H3,(H,21,24)(H,22,26)(H,23,25)
InChIKeyXTTJGKBKFDSVDA-UHFFFAOYSA-N
XLogP1.40
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide 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

N-[(2R)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 26002664
2-methyl-N-[(2R)-4-methyl-1-oxo-1-(2-phenylsulfanylethylamino)pentan-2-yl]benzamide
CID 9482953
N-[1-(3-ethoxypropylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 78785278
2-methyl-N-[4-methyl-1-(5-methylhexan-2-ylamino)-1-oxopentan-2-yl]benzamide
CID 112789345
N-[1-[[(2R)-2-(ethylamino)propyl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide;hydrochloride
CID 120651928
(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
CID 97072625
2-methyl-N-[4-methyl-1-[3-[methyl(methylsulfonyl)amino]propylamino]-1-oxopentan-2-yl]benzamide
CID 46434255
N-[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 47101431
N-[1-(4-acetyl-1,4-diazepan-1-yl)-4-methyl-1-oxopentan-2-yl]-2-methylbenzamide
CID 134061617
2-methyl-N-[4-methyl-1-oxo-1-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]pentan-2-yl]benzamide
CID 43017874
1-N,4-N-bis[(2S)-4-methyl-1-oxo-1-(prop-2-ynylamino)pentan-2-yl]benzene-1,4-dicarboxamide
CID 132534144
2-methyl-N-[4-methyl-1-oxo-1-[(4-pyrrolidin-1-ylphenyl)methylamino]pentan-2-yl]benzamide
CID 46461356

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide?
The IUPAC name of 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide (CID 49209114) is 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide.
What is the SMILES notation for 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide?
The canonical SMILES for 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide is C#CCNC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccccc1C.
What is the InChIKey of 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide?
The InChIKey is XTTJGKBKFDSVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-5-11-21-18(24)10-12-22-20(26)17(13-14(2)3)23-19(25)16-9-7-6-8-15(16)4/h1,6-9,14,17H,10-13H2,2-4H3,(H,21,24)(H,22,26)(H,23,25).
What are the key properties of 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide?
2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide has a molecular weight of 357.45 g/mol, XLogP of 1.40, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-methyl-1-oxo-1-[[3-oxo-3-(prop-2-ynylamino)propyl]amino]pentan-2-yl]benzamide is sourced from PubChem (CID 49209114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).