3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine

C34H41N5O6 — CID 143293139

IUPAC3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine
SMILESCN.COc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C=O)cc2C)C(C)c2ncc(-c3cccc(C(=O)O)c3)[nH]2)cc1OC
InChIInChI=1S/C33H36N4O6.CH5N/c1-19-11-23(18-38)12-20(2)26(19)15-27(34)32(39)37(17-22-9-10-29(42-4)30(13-22)43-5)21(3)31-35-16-28(36-31)24-7-6-8-25(14-24)33(40)41;1-2/h6-14,16,18,21,27H,15,17,34H2,1-5H3,(H,35,36)(H,40,41);2H2,1H3
InChIKeyXZZSYRIOPSIWEB-UHFFFAOYSA-N
MW615.73 g/mol
LogP4.46
Rot. Bonds12

About 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine

3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine (PubChem CID 143293139) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine.

Molecular Properties

Compound Name3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine
PubChem CID143293139
Molecular FormulaC34H41N5O6
Molecular Weight615.73 g/mol
Exact Mass615.31
IUPAC Name3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine
SMILESCN.COc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C=O)cc2C)C(C)c2ncc(-c3cccc(C(=O)O)c3)[nH]2)cc1OC
InChIInChI=1S/C33H36N4O6.CH5N/c1-19-11-23(18-38)12-20(2)26(19)15-27(34)32(39)37(17-22-9-10-29(42-4)30(13-22)43-5)21(3)31-35-16-28(36-31)24-7-6-8-25(14-24)33(40)41;1-2/h6-14,16,18,21,27H,15,17,34H2,1-5H3,(H,35,36)(H,40,41);2H2,1H3
InChIKeyXZZSYRIOPSIWEB-UHFFFAOYSA-N
XLogP4.46
TPSA173.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.73
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine 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-amino-3-[[(1S)-1-[5-[3-(1-hydroxyethenyl)phenyl]-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide
CID 89330227
5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;methyl 5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate
CID 157235084
4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 162005734
tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 89492573
lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate
CID 118704791
1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide
CID 142547855
5-[2-[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]ethyl]-2-methoxybenzoic acid
CID 89454138
5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[1-(1-phenylimidazol-4-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
CID 90411265
5-[[[2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-4,5-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
CID 155790044
3-[3-[2-(3,4-dimethoxyphenyl)ethoxy]phenyl]benzoic acid
CID 66858506
methyl 2-methoxy-5-[[[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]benzoate
CID 118989126
3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-3-yl]benzoic acid
CID 141357527

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine?
The IUPAC name of 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine (CID 143293139) is 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine.
What is the SMILES notation for 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine?
The canonical SMILES for 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine is CN.COc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C=O)cc2C)C(C)c2ncc(-c3cccc(C(=O)O)c3)[nH]2)cc1OC.
What is the InChIKey of 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine?
The InChIKey is XZZSYRIOPSIWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O6.CH5N/c1-19-11-23(18-38)12-20(2)26(19)15-27(34)32(39)37(17-22-9-10-29(42-4)30(13-22)43-5)21(3)31-35-16-28(36-31)24-7-6-8-25(14-24)33(40)41;1-2/h6-14,16,18,21,27H,15,17,34H2,1-5H3,(H,35,36)(H,40,41);2H2,1H3.
What are the key properties of 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine?
3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine has a molecular weight of 615.73 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-[[2-amino-3-(4-formyl-2,6-dimethylphenyl)propanoyl]-[(3,4-dimethoxyphenyl)methyl]amino]ethyl]-1H-imidazol-5-yl]benzoic acid;methanamine is sourced from PubChem (CID 143293139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).