3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate

C79H78N12O14 — CID 160516291

IUPAC3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate
SMILESCOC(=O)CC(c1ccc(OC)cc1)n1ccnc1.COC(=O)CC(c1ccccc1)n1cnc(C(=O)OC)c1.Cc1nc2ccc(C(CC(=O)O)n3ccnc3)cc2[nH]1.O=C(O)CC(c1ccc(-c2ccccc2)cc1)n1ccnc1.O=C(O)CC(c1ccc(Oc2ccccc2)cc1)n1ccnc1
InChIInChI=1S/C18H16N2O3.C18H16N2O2.C15H16N2O4.C14H14N4O2.C14H16N2O3/c21-18(22)12-17(20-11-10-19-13-20)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15;21-18(22)12-17(20-11-10-19-13-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14;1-20-14(18)8-13(11-6-4-3-5-7-11)17-9-12(16-10-17)15(19)21-2;1-9-16-11-3-2-10(6-12(11)17-9)13(7-14(19)20)18-5-4-15-8-18;1-18-12-5-3-11(4-6-12)13(9-14(17)19-2)16-8-7-15-10-16/h1-11,13,17H,12H2,(H,21,22);1-11,13,17H,12H2,(H,21,22);3-7,9-10,13H,8H2,1-2H3;2-6,8,13H,7H2,1H3,(H,16,17)(H,19,20);3-8,10,13H,9H2,1-2H3
InChIKeyQTRVITICJBSOAN-UHFFFAOYSA-N
MW1419.56 g/mol
LogP13.35
Rot. Bonds25

About 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate

3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate (PubChem CID 160516291) has the molecular formula C79H78N12O14 and a molecular weight of 1419.56 g/mol. Its IUPAC name is 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate.

Molecular Properties

Compound Name3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate
PubChem CID160516291
Molecular FormulaC79H78N12O14
Molecular Weight1419.56 g/mol
Exact Mass1418.58
IUPAC Name3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate
SMILESCOC(=O)CC(c1ccc(OC)cc1)n1ccnc1.COC(=O)CC(c1ccccc1)n1cnc(C(=O)OC)c1.Cc1nc2ccc(C(CC(=O)O)n3ccnc3)cc2[nH]1.O=C(O)CC(c1ccc(-c2ccccc2)cc1)n1ccnc1.O=C(O)CC(c1ccc(Oc2ccccc2)cc1)n1ccnc1
InChIInChI=1S/C18H16N2O3.C18H16N2O2.C15H16N2O4.C14H14N4O2.C14H16N2O3/c21-18(22)12-17(20-11-10-19-13-20)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15;21-18(22)12-17(20-11-10-19-13-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14;1-20-14(18)8-13(11-6-4-3-5-7-11)17-9-12(16-10-17)15(19)21-2;1-9-16-11-3-2-10(6-12(11)17-9)13(7-14(19)20)18-5-4-15-8-18;1-18-12-5-3-11(4-6-12)13(9-14(17)19-2)16-8-7-15-10-16/h1-11,13,17H,12H2,(H,21,22);1-11,13,17H,12H2,(H,21,22);3-7,9-10,13H,8H2,1-2H3;2-6,8,13H,7H2,1H3,(H,16,17)(H,19,20);3-8,10,13H,9H2,1-2H3
InChIKeyQTRVITICJBSOAN-UHFFFAOYSA-N
XLogP13.35
TPSA327.04 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds25
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001419.56
LogP ≤ 513.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate with MolForge

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Related Compounds

3-(4-anilinophenyl)-3-imidazol-1-ylpropanoic acid;3-imidazol-1-yl-3-(4-methylphenyl)propanoic acid;3-imidazol-1-yl-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid;3-imidazol-1-yl-3-[4-(naphthalen-2-ylamino)phenyl]propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;3-imidazol-1-yl-3-thiophen-2-ylpropanoic acid
CID 158802230
quinolin-7-yl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate
CID 139543960
[6-(1-imidazol-1-ylbutyl)-1H-benzimidazol-2-yl]carbamic acid
CID 21241849
3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
CID 135232097
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
N-(2-imidazol-1-yl-2-phenylethyl)-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzamide
CID 118712540
4-(dimethylamino)-4-(2-methyl-3H-benzimidazol-5-yl)butan-2-one
CID 116910560
3,4-diamino-4-(2-methyl-3H-benzimidazol-5-yl)butanoic acid
CID 116942840
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 2858387
(3S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709170
2-methyl-6-(4-phenylphenyl)-1H-benzimidazole
CID 175938016
1-[(1S)-1,2-bis(4-methoxyphenyl)ethyl]imidazole
CID 57402760

Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate?
The IUPAC name of 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate (CID 160516291) is 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate.
What is the SMILES notation for 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate?
The canonical SMILES for 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate is COC(=O)CC(c1ccc(OC)cc1)n1ccnc1.COC(=O)CC(c1ccccc1)n1cnc(C(=O)OC)c1.Cc1nc2ccc(C(CC(=O)O)n3ccnc3)cc2[nH]1.O=C(O)CC(c1ccc(-c2ccccc2)cc1)n1ccnc1.O=C(O)CC(c1ccc(Oc2ccccc2)cc1)n1ccnc1.
What is the InChIKey of 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate?
The InChIKey is QTRVITICJBSOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3.C18H16N2O2.C15H16N2O4.C14H14N4O2.C14H16N2O3/c21-18(22)12-17(20-11-10-19-13-20)14-6-8-16(9-7-14)23-15-4-2-1-3-5-15;21-18(22)12-17(20-11-10-19-13-20)16-8-6-15(7-9-16)14-4-2-1-3-5-14;1-20-14(18)8-13(11-6-4-3-5-7-11)17-9-12(16-10-17)15(19)21-2;1-9-16-11-3-2-10(6-12(11)17-9)13(7-14(19)20)18-5-4-15-8-18;1-18-12-5-3-11(4-6-12)13(9-14(17)19-2)16-8-7-15-10-16/h1-11,13,17H,12H2,(H,21,22);1-11,13,17H,12H2,(H,21,22);3-7,9-10,13H,8H2,1-2H3;2-6,8,13H,7H2,1H3,(H,16,17)(H,19,20);3-8,10,13H,9H2,1-2H3.
What are the key properties of 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate?
3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate has a molecular weight of 1419.56 g/mol, XLogP of 13.35, 25 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-3-(2-methyl-3H-benzimidazol-5-yl)propanoic acid;3-imidazol-1-yl-3-(4-phenoxyphenyl)propanoic acid;3-imidazol-1-yl-3-(4-phenylphenyl)propanoic acid;methyl 3-imidazol-1-yl-3-(4-methoxyphenyl)propanoate;methyl 1-(3-methoxy-3-oxo-1-phenylpropyl)imidazole-4-carboxylate is sourced from PubChem (CID 160516291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).