A1L
Summary
| Name: | [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide |
| Formula: | C24 H31 N9 O3 |
| Formal charge: | 0 |
| Formula weight: | 493.561 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~2~-(azidoacetyl)-N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithinamide |
| OpenEye OEToolkits | 1.7.6 | [2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#[N+][N-]CC(=O)NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC |
| InChI | InChI | 1.03 | InChI=1S/C24H31N9O3/c1-27-24(36)31-23(25)28-14-8-13-20(30-21(34)15-29-32-26)22(35)33(16-18-9-4-2-5-10-18)17-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3,(H,30,34)(H4,25,27,28,31,36)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | WCLXSHAWFUUDKF-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CNC(=O)NC(=N)NCCC[C@H](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2 |
| SMILES | CACTVS | 3.385 | CNC(=O)NC(=N)NCCC[CH](NC(=O)C[N-][N+]#N)C(=O)N(Cc1ccccc1)Cc2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(\NCCC[C@@H](C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[N-][N+]#N)/NC(=O)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CNC(=O)NC(=N)NCCCC(C(=O)N(Cc1ccccc1)Cc2ccccc2)NC(=O)C[N-][N+]#N |
