(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide

C26H36N3O2+ — CID 8969342

IUPAC(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C26H35N3O2/c1-20(2)25(28-24(30)17-21-11-5-3-6-12-21)26(31)27-18-22-13-7-8-14-23(22)19-29-15-9-4-10-16-29/h3,5-8,11-14,20,25H,4,9-10,15-19H2,1-2H3,(H,27,31)(H,28,30)/p+1/t25-/m0/s1
InChIKeyOFHOLZGZFRRUCP-VWLOTQADSA-O
MW422.59 g/mol
LogP2.26
Rot. Bonds9

About (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide

(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 8969342) has the molecular formula C26H36N3O2+ and a molecular weight of 422.59 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID8969342
Molecular FormulaC26H36N3O2+
Molecular Weight422.59 g/mol
Exact Mass422.28
IUPAC Name(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1
InChIInChI=1S/C26H35N3O2/c1-20(2)25(28-24(30)17-21-11-5-3-6-12-21)26(31)27-18-22-13-7-8-14-23(22)19-29-15-9-4-10-16-29/h3,5-8,11-14,20,25H,4,9-10,15-19H2,1-2H3,(H,27,31)(H,28,30)/p+1/t25-/m0/s1
InChIKeyOFHOLZGZFRRUCP-VWLOTQADSA-O
XLogP2.26
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide with MolForge

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Related Compounds

2-phenoxy-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810686
N-[2-(cycloheptylamino)ethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 119619459
2-chloro-N-[(2S)-1-oxo-1-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methylamino]propan-2-yl]benzamide
CID 8969379
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
N-(2-aminoethyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide;hydrochloride
CID 119382456
N-[(2S)-1-(4-benzylpiperazin-4-ium-1-yl)-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 9041445
N-cyclopentyl-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 42909311
3-methyl-N-[2-(methylamino)propyl]-2-[(2-phenylacetyl)amino]butanamide
CID 120829738
N-[2-(ethylamino)-2-oxoethyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 17471911
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-(1H-pyrazol-5-ylmethyl)butanamide
CID 94032780
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 51968871

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide (CID 8969342) is (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)NCc1ccccc1C[NH+]1CCCCC1.
What is the InChIKey of (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is OFHOLZGZFRRUCP-VWLOTQADSA-O. The full InChI is InChI=1S/C26H35N3O2/c1-20(2)25(28-24(30)17-21-11-5-3-6-12-21)26(31)27-18-22-13-7-8-14-23(22)19-29-15-9-4-10-16-29/h3,5-8,11-14,20,25H,4,9-10,15-19H2,1-2H3,(H,27,31)(H,28,30)/p+1/t25-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide?
(2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 422.59 g/mol, XLogP of 2.26, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2-phenylacetyl)amino]-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 8969342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).