[2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate

C31H32N2O3 — CID 123501806

IUPAC[2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate
SMILESCc1c(COC(=O)CCc2ccccc2)cccc1C(C)c1cnc(C(=O)CCc2ccccc2)[nH]1
InChIInChI=1S/C31H32N2O3/c1-22-26(21-36-30(35)19-17-25-12-7-4-8-13-25)14-9-15-27(22)23(2)28-20-32-31(33-28)29(34)18-16-24-10-5-3-6-11-24/h3-15,20,23H,16-19,21H2,1-2H3,(H,32,33)
InChIKeyLEZOUQBBBSTMEC-UHFFFAOYSA-N
MW480.61 g/mol
LogP6.36
Rot. Bonds11

About [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate

[2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate (PubChem CID 123501806) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate.

Molecular Properties

Compound Name[2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate
PubChem CID123501806
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Name[2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate
SMILESCc1c(COC(=O)CCc2ccccc2)cccc1C(C)c1cnc(C(=O)CCc2ccccc2)[nH]1
InChIInChI=1S/C31H32N2O3/c1-22-26(21-36-30(35)19-17-25-12-7-4-8-13-25)14-9-15-27(22)23(2)28-20-32-31(33-28)29(34)18-16-24-10-5-3-6-11-24/h3-15,20,23H,16-19,21H2,1-2H3,(H,32,33)
InChIKeyLEZOUQBBBSTMEC-UHFFFAOYSA-N
XLogP6.36
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate with MolForge

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Related Compounds

{1-[1-(1-Formyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester
CID 13420901
2-[4-[2-[5-[(2-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881471
2-[4-[2-[5-[(3-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881472
2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881507
methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoate
CID 155552947
{1-[1-(1-Hydroxymethyl-3-methyl-butylcarbamoyl)-2-(4H-imidazol-4-yl)-ethylcarbamoyl]-2-naphthalen-1-yl-ethyl}-carbamic acid benzyl ester
CID 13420917
methyl (2S)-3-(1H-imidazol-5-yl)-2-[[4-[(2-methyl-3-phenylphenyl)methoxy]-1,3,5-triazin-2-yl]amino]propanoate
CID 166626049
Cbz-Phe-Phe-His-NH2
CID 10415873
methyl 3-[4-(1H-imidazol-5-ylmethylamino)-2-phenylphenyl]benzoate
CID 10971008
Z-His-Phe-Phe-OEt
CID 11238872
Cbz-His-Phe-Phe-NH2
CID 44318183
Cbz-Val-Phe-His-NH2
CID 44318366

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate?
The IUPAC name of [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate (CID 123501806) is [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate.
What is the SMILES notation for [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate?
The canonical SMILES for [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate is Cc1c(COC(=O)CCc2ccccc2)cccc1C(C)c1cnc(C(=O)CCc2ccccc2)[nH]1.
What is the InChIKey of [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate?
The InChIKey is LEZOUQBBBSTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-22-26(21-36-30(35)19-17-25-12-7-4-8-13-25)14-9-15-27(22)23(2)28-20-32-31(33-28)29(34)18-16-24-10-5-3-6-11-24/h3-15,20,23H,16-19,21H2,1-2H3,(H,32,33).
What are the key properties of [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate?
[2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate has a molecular weight of 480.61 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate is sourced from PubChem (CID 123501806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).