WDF
2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
| Created: | 2023-10-02 |
| Last modified: | 2025-01-15 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 86 |
| Chiral Atom Count | 3 |
| Bond Count | 88 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 2,4-dichloro-Nalpha-[(2R)-2-chloro-3-(2-cyanophenyl)propanoyl]-N-[(2S)-4-{[4-(dimethylamino)butyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
| Systematic Name (OpenEye OEToolkits) | (3~{S})-3-[[(2~{R})-2-[[(2~{R})-2-chloranyl-3-(2-cyanophenyl)propanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-~{N}-[4-(dimethylamino)butyl]-4-(4-fluorophenyl)butanamide |
| Formula | C35 H39 Cl3 F N5 O3 |
| Molecular Weight | 703.073 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(Cl)ccc1CC(NC(=O)C(Cl)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCCN(C)C |
| SMILES | CACTVS | 3.385 | CN(C)CCCCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](Cl)Cc3ccccc3C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)Cl |
| Canonical SMILES | CACTVS | 3.385 | CN(C)CCCCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](Cl)Cc3ccccc3C#N |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCCCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)Cl |
| InChI | InChI | 1.06 | InChI=1S/C35H39Cl3FN5O3/c1-44(2)16-6-5-15-41-33(45)21-29(17-23-9-13-28(39)14-10-23)42-35(47)32(19-25-11-12-27(36)20-30(25)37)43-34(46)31(38)18-24-7-3-4-8-26(24)22-40/h3-4,7-14,20,29,31-32H,5-6,15-19,21H2,1-2H3,(H,41,45)(H,42,47)(H,43,46)/t29-,31+,32+/m0/s1 |
| InChIKey | InChI | 1.06 | MNUPUCOFSLSMLT-JIZBBPSKSA-N |
