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

C28H34N4O3 — CID 11754666

IUPAC[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)27(34)35-21-14-12-19(13-15-21)17-22(29)26(33)32-16-8-7-11-24(32)25-30-18-23(31-25)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,22,24H,7-8,11,16-17,29H2,1-3H3,(H,30,31)/t22-,24-/m0/s1
InChIKeyGMOVQDPEFQFADB-UPVQGACJSA-N
MW474.61 g/mol
LogP4.65
Rot. Bonds6

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

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 11754666) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 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]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
PubChem CID11754666
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc(C[C@H](N)C(=O)N2CCCC[C@H]2c2ncc(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C28H34N4O3/c1-28(2,3)27(34)35-21-14-12-19(13-15-21)17-22(29)26(33)32-16-8-7-11-24(32)25-30-18-23(31-25)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,22,24H,7-8,11,16-17,29H2,1-3H3,(H,30,31)/t22-,24-/m0/s1
InChIKeyGMOVQDPEFQFADB-UPVQGACJSA-N
XLogP4.65
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]-N-methylbenzamide
CID 10455455
(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
2-methyl-1-[2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
CID 138043679
(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
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
(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
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2R)-2-(5-phenyl-1H-imidazol-2-yl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 58720109
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
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
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
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[2-(5-phenyl-1,3-oxazol-2-yl)piperidin-1-yl]propan-1-one
CID 58631261

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]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [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) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate.
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]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc(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]phenyl] 2,2-dimethylpropanoate?
The InChIKey is GMOVQDPEFQFADB-UPVQGACJSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-28(2,3)27(34)35-21-14-12-19(13-15-21)17-22(29)26(33)32-16-8-7-11-24(32)25-30-18-23(31-25)20-9-5-4-6-10-20/h4-6,9-10,12-15,18,22,24H,7-8,11,16-17,29H2,1-3H3,(H,30,31)/t22-,24-/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]phenyl] 2,2-dimethylpropanoate?
[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-(5-phenyl-1H-imidazol-2-yl)piperidin-1-yl]propyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 474.61 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11754666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).