4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide

C23H31N4O2+ — CID 7318184

IUPAC4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C23H30N4O2/c1-19(10-11-20-7-3-2-4-8-20)25-22(28)12-13-23(29)27-17-15-26(16-18-27)21-9-5-6-14-24-21/h2-9,14,19H,10-13,15-18H2,1H3,(H,25,28)/p+1/t19-/m1/s1
InChIKeyQKDOBRDDTBQGDK-LJQANCHMSA-O
MW395.53 g/mol
LogP2.07
Rot. Bonds8

About 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide

4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide (PubChem CID 7318184) has the molecular formula C23H31N4O2+ and a molecular weight of 395.53 g/mol. Its IUPAC name is 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide
PubChem CID7318184
Molecular FormulaC23H31N4O2+
Molecular Weight395.53 g/mol
Exact Mass395.24
IUPAC Name4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide
SMILESC[C@H](CCc1ccccc1)NC(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C23H30N4O2/c1-19(10-11-20-7-3-2-4-8-20)25-22(28)12-13-23(29)27-17-15-26(16-18-27)21-9-5-6-14-24-21/h2-9,14,19H,10-13,15-18H2,1H3,(H,25,28)/p+1/t19-/m1/s1
InChIKeyQKDOBRDDTBQGDK-LJQANCHMSA-O
XLogP2.07
TPSA66.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide with MolForge

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Related Compounds

5-oxo-N-[(1R)-1-phenylethyl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentanamide
CID 7341699
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
4-oxo-N-(4-phenylbutan-2-yl)-4-[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazin-1-yl]butanamide
CID 53084555
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864
N-(2-amino-2-oxoethyl)-N'-(4-phenylbutan-2-yl)butanediamide
CID 51362452
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
CID 8851941
4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butanoate
CID 2223864
1-morpholin-4-yl-3-(4-phenylbutan-2-ylamino)propan-1-one
CID 115676486
4-[3-oxo-3-(4-phenylbutan-2-ylamino)propyl]benzoic acid
CID 119179231
3-(5-phenylfuran-2-yl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)propan-1-one
CID 9111348

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide?
The IUPAC name of 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide (CID 7318184) is 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide.
What is the SMILES notation for 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide?
The canonical SMILES for 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide is C[C@H](CCc1ccccc1)NC(=O)CCC(=O)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide?
The InChIKey is QKDOBRDDTBQGDK-LJQANCHMSA-O. The full InChI is InChI=1S/C23H30N4O2/c1-19(10-11-20-7-3-2-4-8-20)25-22(28)12-13-23(29)27-17-15-26(16-18-27)21-9-5-6-14-24-21/h2-9,14,19H,10-13,15-18H2,1H3,(H,25,28)/p+1/t19-/m1/s1.
What are the key properties of 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide?
4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide has a molecular weight of 395.53 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[(2R)-4-phenylbutan-2-yl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)butanamide is sourced from PubChem (CID 7318184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).