methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate

C28H35N5O4 — CID 146421486

IUPACmethyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cccc(C(C)N3C(=O)C(CC(C)C)(c4ccccc4)N=C3N)c2)CC1
InChIInChI=1S/C28H35N5O4/c1-19(2)18-28(23-11-6-5-7-12-23)25(35)33(26(29)30-28)20(3)21-9-8-10-22(17-21)24(34)31-13-15-32(16-14-31)27(36)37-4/h5-12,17,19-20H,13-16,18H2,1-4H3,(H2,29,30)
InChIKeyAQYRPIFZUISVBA-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.37
Rot. Bonds6

About methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate

methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate (PubChem CID 146421486) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate
PubChem CID146421486
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Namemethyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)c2cccc(C(C)N3C(=O)C(CC(C)C)(c4ccccc4)N=C3N)c2)CC1
InChIInChI=1S/C28H35N5O4/c1-19(2)18-28(23-11-6-5-7-12-23)25(35)33(26(29)30-28)20(3)21-9-8-10-22(17-21)24(34)31-13-15-32(16-14-31)27(36)37-4/h5-12,17,19-20H,13-16,18H2,1-4H3,(H2,29,30)
InChIKeyAQYRPIFZUISVBA-UHFFFAOYSA-N
XLogP3.37
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one
CID 146421533
(5S)-2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)phenyl]ethyl]-5-ethyl-5-(3-methylbutyl)imidazol-4-one
CID 135181242
methyl 4-[5-[(2-amino-5-oxo-4,4-diphenylimidazol-1-yl)methyl]-2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 135156034
3-[4-[(1S)-1-phenylethyl]piperazine-1-carbonyl]benzoic acid
CID 2050859
methyl 4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808701
2-amino-3-[[3-(1,3-dihydroisoindole-2-carbonyl)phenyl]-phenylmethyl]-6,6-dimethyl-5H-pyrimidin-4-one
CID 130357200
2-amino-3-[5-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)-2,3-dihydro-1H-inden-2-yl]-5-(3-methylbutyl)-5-phenylimidazol-4-one
CID 130357691
(3-aminophenyl)-[4-[1-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119877606
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
methyl 4-[3-(3-methoxyphenyl)benzoyl]piperazine-1-carboxylate
CID 134801650
3-(4-ethylpiperazine-1-carbonyl)-N-(1-phenylethyl)benzamide
CID 109053638
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate (CID 146421486) is methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)c2cccc(C(C)N3C(=O)C(CC(C)C)(c4ccccc4)N=C3N)c2)CC1.
What is the InChIKey of methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is AQYRPIFZUISVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-19(2)18-28(23-11-6-5-7-12-23)25(35)33(26(29)30-28)20(3)21-9-8-10-22(17-21)24(34)31-13-15-32(16-14-31)27(36)37-4/h5-12,17,19-20H,13-16,18H2,1-4H3,(H2,29,30).
What are the key properties of methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate?
methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[1-[2-amino-4-(2-methylpropyl)-5-oxo-4-phenylimidazol-1-yl]ethyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 146421486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).