(2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride

C22H33ClN2O2 — CID 158937327

IUPAC(2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride
SMILESCC(C)=CCC/C(C)=C/C(=O)CC[C@@H](NC(=O)[C@@H](C)N)c1ccccc1.Cl
InChIInChI=1S/C22H32N2O2.ClH/c1-16(2)9-8-10-17(3)15-20(25)13-14-21(24-22(26)18(4)23)19-11-6-5-7-12-19;/h5-7,9,11-12,15,18,21H,8,10,13-14,23H2,1-4H3,(H,24,26);1H/b17-15+;/t18-,21-;/m1./s1
InChIKeyCBTVASZJGSMZNN-NOBGRMIYSA-N
MW392.97 g/mol
LogP4.65
Rot. Bonds10

About (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride

(2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride (PubChem CID 158937327) has the molecular formula C22H33ClN2O2 and a molecular weight of 392.97 g/mol. Its IUPAC name is (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride
PubChem CID158937327
Molecular FormulaC22H33ClN2O2
Molecular Weight392.97 g/mol
Exact Mass392.22
IUPAC Name(2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride
SMILESCC(C)=CCC/C(C)=C/C(=O)CC[C@@H](NC(=O)[C@@H](C)N)c1ccccc1.Cl
InChIInChI=1S/C22H32N2O2.ClH/c1-16(2)9-8-10-17(3)15-20(25)13-14-21(24-22(26)18(4)23)19-11-6-5-7-12-19;/h5-7,9,11-12,15,18,21H,8,10,13-14,23H2,1-4H3,(H,24,26);1H/b17-15+;/t18-,21-;/m1./s1
InChIKeyCBTVASZJGSMZNN-NOBGRMIYSA-N
XLogP4.65
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.97
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride?
The IUPAC name of (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride (CID 158937327) is (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride.
What is the SMILES notation for (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride?
The canonical SMILES for (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride is CC(C)=CCC/C(C)=C/C(=O)CC[C@@H](NC(=O)[C@@H](C)N)c1ccccc1.Cl.
What is the InChIKey of (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride?
The InChIKey is CBTVASZJGSMZNN-NOBGRMIYSA-N. The full InChI is InChI=1S/C22H32N2O2.ClH/c1-16(2)9-8-10-17(3)15-20(25)13-14-21(24-22(26)18(4)23)19-11-6-5-7-12-19;/h5-7,9,11-12,15,18,21H,8,10,13-14,23H2,1-4H3,(H,24,26);1H/b17-15+;/t18-,21-;/m1./s1.
What are the key properties of (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride?
(2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride has a molecular weight of 392.97 g/mol, XLogP of 4.65, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-N-[(1R,5E)-6,10-dimethyl-4-oxo-1-phenylundeca-5,9-dienyl]propanamide;hydrochloride is sourced from PubChem (CID 158937327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).