4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide

C26H31N5O2 — CID 10343492

IUPAC4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H31N5O2/c1-16-12-19(24(28)32)13-17(2)20(16)14-21(27)26(33)31-11-7-6-10-23(31)25-29-15-22(30-25)18-8-4-3-5-9-18/h3-5,8-9,12-13,15,21,23H,6-7,10-11,14,27H2,1-2H3,(H2,28,32)(H,29,30)/t21-,23-/m0/s1
InChIKeyORFHSHFAWAJFLG-GMAHTHKFSA-N
MW445.57 g/mol
LogP3.42
Rot. Bonds6

About 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide

4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide (PubChem CID 10343492) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide
PubChem CID10343492
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C26H31N5O2/c1-16-12-19(24(28)32)13-17(2)20(16)14-21(27)26(33)31-11-7-6-10-23(31)25-29-15-22(30-25)18-8-4-3-5-9-18/h3-5,8-9,12-13,15,21,23H,6-7,10-11,14,27H2,1-2H3,(H2,28,32)(H,29,30)/t21-,23-/m0/s1
InChIKeyORFHSHFAWAJFLG-GMAHTHKFSA-N
XLogP3.42
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide?
The IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide (CID 10343492) is 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide?
The canonical SMILES for 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide is Cc1cc(C(N)=O)cc(C)c1C[C@H](N)C(=O)N1CCCC[C@H]1c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide?
The InChIKey is ORFHSHFAWAJFLG-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-16-12-19(24(28)32)13-17(2)20(16)14-21(27)26(33)31-11-7-6-10-23(31)25-29-15-22(30-25)18-8-4-3-5-9-18/h3-5,8-9,12-13,15,21,23H,6-7,10-11,14,27H2,1-2H3,(H2,28,32)(H,29,30)/t21-,23-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide?
4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide has a molecular weight of 445.57 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 10343492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).