E8I
Summary
| Name: | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid |
| Formula: | C23 H22 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 446.459 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[({4-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl}carbamoyl)amino]-4-phenylbutanoic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[4-[(2-azanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]phenyl]carbamoylamino]-4-phenyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CCc1ccccc1)NC(=O)Nc1ccc(cc1)Oc1nc(N)nc2[NH]ccc21 |
| InChI | InChI | 1.03 | InChI=1S/C23H22N6O4/c24-22-28-19-17(12-13-25-19)20(29-22)33-16-9-7-15(8-10-16)26-23(32)27-18(21(30)31)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,18H,6,11H2,(H,30,31)(H2,26,27,32)(H3,24,25,28,29)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | PCOWASOBSDEANU-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[C@@H](CCc4ccccc4)C(O)=O)cc3)n1 |
| SMILES | CACTVS | 3.385 | Nc1nc2[nH]ccc2c(Oc3ccc(NC(=O)N[CH](CCc4ccccc4)C(O)=O)cc3)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC[C@@H](C(=O)O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CCC(C(=O)O)NC(=O)Nc2ccc(cc2)Oc3c4cc[nH]c4nc(n3)N |
