F2E
Summary
| Name: | 1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea |
| Formula: | C24 H32 Br N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 534.446 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | 1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C24H32BrN5O4/c1-17(34-15-5-14-31)22(28-24(33)27-16-18-8-10-19(26)11-9-18)23(32)30-13-4-12-29(30)21-7-3-2-6-20(21)25/h2-3,6-11,17,22,31H,4-5,12-16,26H2,1H3,(H2,27,28,33)/t17-,22+/m1/s1 |
| InChIKey | InChI | 1.03 | LJKCBQRVXGGZLY-VGSWGCGISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](OCCCO)[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br |
| SMILES | CACTVS | 3.385 | C[CH](OCCCO)[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]([C@@H](C(=O)N1CCCN1c2ccccc2Br)NC(=O)NCc3ccc(cc3)N)OCCCO |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C(C(=O)N1CCCN1c2ccccc2Br)NC(=O)NCc3ccc(cc3)N)OCCCO |
