A1IU3
Summary
| Name: | 1-[(1~{S})-2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-1-phenyl-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea |
| Formula: | C30 H32 Br N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 606.51 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 1-[(1~{S})-2-[2-(2-bromophenyl)pyrazolidin-1-yl]-2-oxidanylidene-1-phenyl-ethyl]-3-[[(1~{R},9~{R},10~{S})-10-oxidanyl-12-oxa-8-azatricyclo[7.3.1.0^{2,7}]trideca-2(7),3,5-trien-4-yl]methyl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C30H32BrN5O4/c31-22-9-4-5-10-25(22)35-13-6-14-36(35)29(38)28(20-7-2-1-3-8-20)34-30(39)32-17-19-11-12-23-21(15-19)27-16-24(33-23)26(37)18-40-27/h1-5,7-12,15,24,26-28,33,37H,6,13-14,16-18H2,(H2,32,34,39)/t24-,26-,27+,28-/m1/s1 |
| InChIKey | InChI | 1.06 | RTBDXIOARRJWTD-AOGFTHLWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H]1CO[C@@H]2C[C@H]1Nc3ccc(CNC(=O)N[C@H](C(=O)N4CCCN4c5ccccc5Br)c6ccccc6)cc23 |
| SMILES | CACTVS | 3.385 | O[CH]1CO[CH]2C[CH]1Nc3ccc(CNC(=O)N[CH](C(=O)N4CCCN4c5ccccc5Br)c6ccccc6)cc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@@H](C(=O)N2CCCN2c3ccccc3Br)NC(=O)NCc4ccc5c(c4)[C@H]6C[C@@H](N5)[C@@H](CO6)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(C(=O)N2CCCN2c3ccccc3Br)NC(=O)NCc4ccc5c(c4)C6CC(N5)C(CO6)O |
