WD6
2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-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 | 73 |
| Chiral Atom Count | 3 |
| Bond Count | 75 |
| Aromatic Bond Count | 18 |
Chemical Component Summary | |
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| Name | 2-cyano-D-phenylalanyl-2,4-dichloro-N-{(2S)-1-(4-fluorophenyl)-4-oxo-4-[(prop-2-yn-1-yl)amino]butan-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]-4-(4-fluorophenyl)-~{N}-prop-2-ynyl-butanamide |
| Formula | C32 H30 Cl2 F N5 O3 |
| Molecular Weight | 622.517 |
| 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)NCC#C |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCC#C)Cc3ccc(F)cc3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C#CCNC(=O)CC(Cc1ccc(cc1)F)NC(=O)C(Cc2ccc(cc2Cl)Cl)NC(=O)C(Cc3ccccc3C#N)N |
| Canonical SMILES | CACTVS | 3.385 | N[C@H](Cc1ccccc1C#N)C(=O)N[C@H](Cc2ccc(Cl)cc2Cl)C(=O)N[C@H](CC(=O)NCC#C)Cc3ccc(F)cc3 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | 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/C32H30Cl2FN5O3/c1-2-13-38-30(41)18-26(14-20-7-11-25(35)12-8-20)39-32(43)29(16-22-9-10-24(33)17-27(22)34)40-31(42)28(37)15-21-5-3-4-6-23(21)19-36/h1,3-12,17,26,28-29H,13-16,18,37H2,(H,38,41)(H,39,43)(H,40,42)/t26-,28+,29+/m0/s1 |
| InChIKey | InChI | 1.06 | MOLWDJQRPLMKDR-WIIGKZCBSA-N |
