WBE
2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-D-phenylalaninamide
| Created: | 2023-09-29 |
| Last modified: | 2025-01-01 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 87 |
| Chiral Atom Count | 3 |
| Bond Count | 90 |
| Aromatic Bond Count | 23 |
Chemical Component Summary | |
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| Name | 2-cyano-D-phenylalanyl-N-[(2S)-4-({3-[(5-amino-4H-1,2,4-triazol-3-yl)amino]propyl}amino)-1-(4-fluorophenyl)-4-oxobutan-2-yl]-2,4-dichloro-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}-[3-[(5-azanyl-4~{H}-1,2,4-triazol-3-yl)amino]propyl]-4-(4-fluorophenyl)butanamide |
| Formula | C34 H37 Cl2 F N10 O3 |
| Molecular Weight | 723.627 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#Cc1ccccc1CC(N)C(=O)NC(Cc1ccc(Cl)cc1Cl)C(=O)NC(Cc1ccc(F)cc1)CC(=O)NCCCNc1nnc(N)[NH]1 |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1C#N)C(=O)N[CH](Cc2ccc(Cl)cc2Cl)C(=O)N[CH](CC(=O)NCCCNc3[nH]c(N)nn3)Cc4ccc(F)cc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)CC(C(=O)NC(Cc2ccc(cc2Cl)Cl)C(=O)NC(Cc3ccc(cc3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#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)NCCCNc3[nH]c(N)nn3)Cc4ccc(F)cc4 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(c(c1)C[C@H](C(=O)N[C@H](Cc2ccc(cc2Cl)Cl)C(=O)N[C@@H](Cc3ccc(cc3)F)CC(=O)NCCCNc4[nH]c(nn4)N)N)C#N |
| InChI | InChI | 1.06 | InChI=1S/C34H37Cl2FN10O3/c35-24-9-8-22(27(36)17-24)16-29(44-31(49)28(39)15-21-4-1-2-5-23(21)19-38)32(50)43-26(14-20-6-10-25(37)11-7-20)18-30(48)41-12-3-13-42-34-45-33(40)46-47-34/h1-2,4-11,17,26,28-29H,3,12-16,18,39H2,(H,41,48)(H,43,50)(H,44,49)(H4,40,42,45,46,47)/t26-,28+,29+/m0/s1 |
| InChIKey | InChI | 1.06 | GOXLDBPLZBPIRM-WIIGKZCBSA-N |
