IY3
Summary
| Name: | (2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide |
| Formula: | C28 H50 N10 O4 |
| Formal charge: | 0 |
| Formula weight: | 590.761 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[2-[3-(aminomethyl)phenyl]ethanoylamino]-6-azanyl-~{N}-[(2~{S})-6-azanyl-1-[[(5~{R})-6-azanyl-5-carbamimidamido-6-oxidanylidene-hexyl]amino]-1-oxidanylidene-hexan-2-yl]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H50N10O4/c29-13-4-1-11-22(26(41)35-15-6-3-10-21(25(32)40)38-28(33)34)37-27(42)23(12-2-5-14-30)36-24(39)17-19-8-7-9-20(16-19)18-31/h7-9,16,21-23H,1-6,10-15,17-18,29-31H2,(H2,32,40)(H,35,41)(H,36,39)(H,37,42)(H4,33,34,38)/t21-,22+,23+/m1/s1 |
| InChIKey | InChI | 1.06 | ZUXRIDXDRJUBMD-VJBWXMMDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCC[C@H](NC(=O)Cc1cccc(CN)c1)C(=O)N[C@@H](CCCCN)C(=O)NCCCC[C@@H](NC(N)=N)C(N)=O |
| SMILES | CACTVS | 3.385 | NCCCC[CH](NC(=O)Cc1cccc(CN)c1)C(=O)N[CH](CCCCN)C(=O)NCCCC[CH](NC(N)=N)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/N[C@H](CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc1cccc(c1)CN)C(=O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)CN)CC(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NCCCCC(C(=O)N)NC(=N)N |
