2V5
Summary
| Name: | N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide |
| Formula: | C29 H41 N7 O5 S |
| Formal charge: | 0 |
| Formula weight: | 599.745 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide |
| OpenEye OEToolkits | 1.9.2 | N-[(2S)-5-carbamimidamidooxy-1-oxidanylidene-1-[[(3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino]pentan-2-yl]-4-methyl-piperazine-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCONC(=[N@H])N |
| InChI | InChI | 1.03 | InChI=1S/C29H41N7O5S/c1-35-17-19-36(20-18-35)29(38)33-26(13-8-21-41-34-28(30)31)27(37)32-24(15-14-23-9-4-2-5-10-23)16-22-42(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,32,37)(H,33,38)(H4,30,31,34)/t24-,26-/m0/s1 |
| InChIKey | InChI | 1.03 | DZJHVBWYGRMDSW-AHWVRZQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ccccc3 |
| SMILES | CACTVS | 3.385 | CN1CCN(CC1)C(=O)N[CH](CCCONC(N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(\N)/NOCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)C=CS(=O)(=O)c2ccccc2)NC(=O)N3CCN(CC3)C |
| SMILES | OpenEye OEToolkits | 1.9.2 | CN1CCN(CC1)C(=O)NC(CCCONC(=N)N)C(=O)NC(CCc2ccccc2)C=CS(=O)(=O)c3ccccc3 |
