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

C25H29N5O2 — CID 10455455

IUPAC4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C25H29N5O2/c1-27-24(31)19-12-10-17(11-13-19)15-20(26)25(32)30-14-6-5-9-22(30)23-28-16-21(29-23)18-7-3-2-4-8-18/h2-4,7-8,10-13,16,20,22H,5-6,9,14-15,26H2,1H3,(H,27,31)(H,28,29)/t20-,22-/m0/s1
InChIKeyFEDOSIFCWQKTJD-UNMCSNQZSA-N
MW431.54 g/mol
LogP3.06
Rot. Bonds6

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

4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide (PubChem CID 10455455) has the molecular formula C25H29N5O2 and a molecular weight of 431.54 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]-N-methylbenzamide.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide
PubChem CID10455455
Molecular FormulaC25H29N5O2
Molecular Weight431.54 g/mol
Exact Mass431.23
IUPAC Name4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C25H29N5O2/c1-27-24(31)19-12-10-17(11-13-19)15-20(26)25(32)30-14-6-5-9-22(30)23-28-16-21(29-23)18-7-3-2-4-8-18/h2-4,7-8,10-13,16,20,22H,5-6,9,14-15,26H2,1H3,(H,27,31)(H,28,29)/t20-,22-/m0/s1
InChIKeyFEDOSIFCWQKTJD-UNMCSNQZSA-N
XLogP3.06
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 10481113
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
CID 11754666
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679
[4-[(2S)-2-(methylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
CID 10435606
4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]benzoic acid
CID 58843892
(2S)-2-amino-1-[2-[5-[4-[4-[2-[1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one
CID 25229825
1-methyl-3-[2-oxo-2-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]ethyl]urea
CID 119037018
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123362987
1-methyl-3-[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-(methylcarbamoylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]urea
CID 57339468
4-[(2S)-2-amino-3-oxo-3-[(3S)-3-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]benzonitrile
CID 10343588
(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 46945739

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]-N-methylbenzamide?
The IUPAC name of 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide (CID 10455455) is 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide.
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]-N-methylbenzamide?
The canonical SMILES for 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide is CNC(=O)c1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide?
The InChIKey is FEDOSIFCWQKTJD-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H29N5O2/c1-27-24(31)19-12-10-17(11-13-19)15-20(26)25(32)30-14-6-5-9-22(30)23-28-16-21(29-23)18-7-3-2-4-8-18/h2-4,7-8,10-13,16,20,22H,5-6,9,14-15,26H2,1H3,(H,27,31)(H,28,29)/t20-,22-/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]-N-methylbenzamide?
4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide has a molecular weight of 431.54 g/mol, XLogP of 3.06, 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]-N-methylbenzamide is sourced from PubChem (CID 10455455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).