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

C38H45N5O7 — CID 89454138

IUPAC5-[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
SMILESCOc1ccc(CCN(C(=O)C(Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIInChI=1S/C38H45N5O7/c1-22-17-27(33(39)44)18-23(2)28(22)20-30(42-37(48)50-38(4,5)6)35(45)43(16-15-25-13-14-32(49-7)29(19-25)36(46)47)24(3)34-40-21-31(41-34)26-11-9-8-10-12-26/h8-14,17-19,21,24,30H,15-16,20H2,1-7H3,(H2,39,44)(H,40,41)(H,42,48)(H,46,47)
InChIKeyBUOQXLXKYZUTGZ-UHFFFAOYSA-N
MW683.81 g/mol
LogP5.77
Rot. Bonds13

About 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

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 (PubChem CID 89454138) has the molecular formula C38H45N5O7 and a molecular weight of 683.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID89454138
Molecular FormulaC38H45N5O7
Molecular Weight683.81 g/mol
Exact Mass683.33
IUPAC Name5-[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
SMILESCOc1ccc(CCN(C(=O)C(Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChIInChI=1S/C38H45N5O7/c1-22-17-27(33(39)44)18-23(2)28(22)20-30(42-37(48)50-38(4,5)6)35(45)43(16-15-25-13-14-32(49-7)29(19-25)36(46)47)24(3)34-40-21-31(41-34)26-11-9-8-10-12-26/h8-14,17-19,21,24,30H,15-16,20H2,1-7H3,(H2,39,44)(H,40,41)(H,42,48)(H,46,47)
InChIKeyBUOQXLXKYZUTGZ-UHFFFAOYSA-N
XLogP5.77
TPSA176.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.81
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 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 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

5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
CID 59371802
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
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
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
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-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate
CID 67057116
1-[(3-acetyl-4-methoxyphenyl)methyl]-1-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]-3-propylurea;4-ethyl-3,5-dimethylbenzamide
CID 142547855
tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 67057153
methyl 5-[[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(4-phenyl-2,3-dihydro-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate
CID 138500364
1-[5-(2-bromophenyl)-1H-imidazol-2-yl]ethanamine;1-[5-(2-bromophenyl)-1H-imidazol-2-yl]-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine;tert-butyl N-[1-[5-(2-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate;tert-butyl N-[(2S)-1-[[(1S)-1-[5-(2-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate;tert-butyl 4-[[2-(2-bromophenyl)-2-oxoethyl]amino]-3-methyl-4-oxobutanoate
CID 159762882
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CCN(C(=O)C(Cc2c(C)cc(C(N)=O)cc2C)NC(=O)OC(C)(C)C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O.
What is the InChIKey of 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?
The InChIKey is BUOQXLXKYZUTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O7/c1-22-17-27(33(39)44)18-23(2)28(22)20-30(42-37(48)50-38(4,5)6)35(45)43(16-15-25-13-14-32(49-7)29(19-25)36(46)47)24(3)34-40-21-31(41-34)26-11-9-8-10-12-26/h8-14,17-19,21,24,30H,15-16,20H2,1-7H3,(H2,39,44)(H,40,41)(H,42,48)(H,46,47).
What are the key properties of 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?
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 has a molecular weight of 683.81 g/mol, XLogP of 5.77, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89454138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).