730
Summary
| Name: | (S)-3-(3-(4-(2-GUANIDINOETHYL)PIPERIDIN-1-YL)-2-(NAPHTHALENE-2-SULFONAMIDO)-3-OXOPROPYL)BENZIMIDAMIDE |
| Formula: | C28 H35 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 549.688 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-{(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-yl]-2-[(naphthalen-2-ylsulfonyl)amino]-3-oxopropyl}benzenecarboximidamide |
| OpenEye OEToolkits | 1.5.0 | 3-[(2S)-3-[4-(2-carbamimidamidoethyl)piperidin-1-yl]-2-(naphthalen-2-ylsulfonylamino)-3-oxo-propyl]benzenecarboximidamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N1CCC(CCNC(=[N@H])N)CC1)C(NS(=O)(=O)c3cc2ccccc2cc3)Cc4cc(C(=[N@H])N)ccc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=N)NCC[C@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3 |
| SMILES | CACTVS | 3.341 | NC(=N)NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3ccc4ccccc4c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN/C(=N\[H])/N)NS(=O)(=O)c3ccc4ccccc4c3)/N |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(c1cccc(c1)CC(C(=O)N2CCC(CC2)CCNC(=N[H])N)NS(=O)(=O)c3ccc4ccccc4c3)N |
| InChI | InChI | 1.03 | InChI=1S/C28H35N7O3S/c29-26(30)23-7-3-4-20(16-23)17-25(27(36)35-14-11-19(12-15-35)10-13-33-28(31)32)34-39(37,38)24-9-8-21-5-1-2-6-22(21)18-24/h1-9,16,18-19,25,34H,10-15,17H2,(H3,29,30)(H4,31,32,33)/t25-/m0/s1 |
| InChIKey | InChI | 1.03 | BKOKSJAQZJNVPN-VWLOTQADSA-N |
