WC0
2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide
| Created: | 2023-09-29 |
| Last modified: | 2024-12-25 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 82 |
| Chiral Atom Count | 3 |
| Bond Count | 84 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 2-cyano-D-phenylalanyl-2,4-dichloro-N-[(2S)-4-{[2-(dimethylamino)ethyl]amino}-1-(4-fluorophenyl)-4-oxobutan-2-yl]-D-phenylalaninamide |
| Systematic Name (OpenEye OEToolkits) | (3~{S})-3-[[(2~{R})-2-[[(2~{R})-2-azanyl-3-(2-cyanophenyl)propanoyl]amino]-3-(2,4-dichlorophenyl)propanoyl]amino]-~{N}-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)butanamide |
| Formula | C33 H37 Cl2 F N6 O3 |
| Molecular Weight | 655.59 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Clc1cc(Cl)ccc1CC(NC(=O)C(N)Cc1ccccc1C#N)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCN(C)C |
| SMILES | CACTVS | 3.385 | CN(C)CCNC(=O)C[CH](Cc1ccc(F)cc1)NC(=O)[CH](Cc2ccc(Cl)cc2Cl)NC(=O)[CH](N)Cc3ccccc3C#N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N |
| Canonical SMILES | CACTVS | 3.385 | CN(C)CCNC(=O)C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](N)Cc3ccccc3C#N |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | CN(C)CCNC(=O)C[C@H](Cc1ccc(cc1)F)NC(=O)[C@@H](Cc2ccc(cc2Cl)Cl)NC(=O)[C@@H](Cc3ccccc3C#N)N |
| InChI | InChI | 1.06 | InChI=1S/C33H37Cl2FN6O3/c1-42(2)14-13-39-31(43)19-27(15-21-7-11-26(36)12-8-21)40-33(45)30(17-23-9-10-25(34)18-28(23)35)41-32(44)29(38)16-22-5-3-4-6-24(22)20-37/h3-12,18,27,29-30H,13-17,19,38H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)/t27-,29+,30+/m0/s1 |
| InChIKey | InChI | 1.06 | NNAGTYPHQJODGQ-GNSPLJBXSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 172636431 |
