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5-[[[(2S)-2-Amino-3-[4-(Aminocarbonyl)-2,6-Dimethylphenyl]-1-Oxopropyl][(1S)-1-(5-Phenyl-1H-Imidazol-2-Yl)Ethyl]Amino]Methyl]-2-Methoxybenzoic Acid
CAS: 864821-90-9 | C32H35N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
864821-90-9
Molecular Formula:
C32H35N5O5
Molecular Mass:
569.66 g/mol
Names and Synonyms:
5-[[[(2S)-2-Amino-3-[4-(Aminocarbonyl)-2,6-Dimethylphenyl]-1-Oxopropyl][(1S)-1-(5-Phenyl-1H-Imidazol-2-Yl)Ethyl]Amino]Methyl]-2-Methoxybenzoic Acid
Benzoic acid, 5-[[[(2S)-2-amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-
Benzoic acid, 5-[[[(2S)-2-amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(4-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxy-
5-[[[(2S)-2-Amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
Eluxadoline
JNJ 27018966
Viberzi
Truberzi
Identifiers:
SMILES:
COc1ccc(CN(C(=O)[C@@H](N)Cc2c(C)cc(C(N)=O)cc2C)[C@@H](C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O
InChI:
InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 569.66 g/mol | CAS Common Chemistry |
| 569.6620000000003 g/mol | RDKit | |
| 569.2638192200001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1OC)CN(C(=O)C(N)CC=2C(=CC(=CC2C)C(=O)N)C)C(C3=NC=C(N3)C=4C=CC=CC4)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H35N5O5/c1-18-12-23(29(34)38)13-19(2)24(18)15-26(33)31(39)37(17-21-10-11-28(42-4)25(14-21)32(40)41)20(3)30-35-16-27(36-30)22-8-6-5-7-9-22/h5-14,16,20,26H,15,17,33H2,1-4H3,(H2,34,38)(H,35,36)(H,40,41)/t20-,26-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QFNHIDANIVGXPE-FNZWTVRRSA-N | CAS Common Chemistry |
| Name | 5-[[[(2S)-2-Amino-3-[4-(aminocarbonyl)-2,6-dimethylphenyl]-1-oxopropyl][(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 164.63 Ų | RDKit |
| LogP | 4.159040000000003 | RDKit |
| Molar Refractivity | 159.05529999999976 | RDKit |
