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(1R,2R)-2-[[4′-[[(Phenylamino)Carbonyl]Amino][1,1′-Biphenyl]-4-Yl]Carbonyl]Cyclopentanecarboxylic Acid
CAS: 959122-11-3 | C26H24N2O4
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
959122-11-3
Molecular Formula:
C26H24N2O4
Molecular Mass:
428.49 g/mol
Names and Synonyms:
(1R,2R)-2-[[4′-[[(Phenylamino)Carbonyl]Amino][1,1′-Biphenyl]-4-Yl]Carbonyl]Cyclopentanecarboxylic Acid
Cyclopentanecarboxylic acid, 2-[[4′-[[(phenylamino)carbonyl]amino][1,1′-biphenyl]-4-yl]carbonyl]-, (1R,2R)-
(1R,2R)-2-[[4′-[[(Phenylamino)carbonyl]amino][1,1′-biphenyl]-4-yl]carbonyl]cyclopentanecarboxylic acid
A 922500
Identifiers:
SMILES:
O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(NC(O)=Nc3ccccc3)cc2)cc1
InChI:
InChI=1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23-/m1/s1
Key Properties
Melting Point
187-189 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 428.49 g/mol | CAS Common Chemistry |
| 428.4880000000001 g/mol | RDKit | |
| 428.173607248 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1CCCC1C(=O)C2=CC=C(C=C2)C=3C=CC(=CC3)NC(=O)NC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H24N2O4/c29-24(22-7-4-8-23(22)25(30)31)19-11-9-17(10-12-19)18-13-15-21(16-14-18)28-26(32)27-20-5-2-1-3-6-20/h1-3,5-6,9-16,22-23H,4,7-8H2,(H,30,31)(H2,27,28,32)/t22-,23-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BOZRFEQDOFSZBV-DHIUTWEWSA-N | CAS Common Chemistry |
| Melting Point | 187-189 °C | CAS Common Chemistry |
| Name | (1R,2R)-2-[[4′-[[(Phenylamino)carbonyl]amino][1,1′-biphenyl]-4-yl]carbonyl]cyclopentanecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 98.99 Ų | RDKit |
| LogP | 5.694800000000004 | RDKit |
| Molar Refractivity | 124.4638 | RDKit |
