MIU
Summary
| Name: | N-{(1S)-1-{[4-(3-AMINOPROPYL)PIPERAZIN-1-YL]CARBONYL}-4-[(DIAMINOMETHYLENE)AMINO]BUTYL}-3-(TRIFLUOROMETHYL)BENZENESULFONAMIDE |
| Synonyms: | L-ARGININE TEMPLATE INHIBITOR CS107 |
| Formula: | C20 H32 F3 N7 O3 S |
| Formal charge: | 0 |
| Formula weight: | 507.573 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{(2S)-1-[4-(3-aminopropyl)piperazin-1-yl]-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl}-3-(trifluoromethyl)benzenesulfonamide |
| OpenEye OEToolkits | 1.7.0 | 2-[(4S)-5-[4-(3-azanylpropyl)piperazin-1-yl]-5-oxo-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentyl]guanidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cc(ccc1)S(=O)(=O)NC(C(=O)N2CCN(CCCN)CC2)CCC/N=C(\\N)N |
| InChI | InChI | 1.03 | InChI=1S/C20H32F3N7O3S/c21-20(22,23)15-4-1-5-16(14-15)34(32,33)28-17(6-2-8-27-19(25)26)18(31)30-12-10-29(11-13-30)9-3-7-24/h1,4-5,14,17,28H,2-3,6-13,24H2,(H4,25,26,27)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | KGJKWHCPJPBEJP-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCCN1CCN(CC1)C(=O)[C@H](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | NCCCN1CCN(CC1)C(=O)[CH](CCCN=C(N)N)N[S](=O)(=O)c2cccc(c2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | c1cc(cc(c1)S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1cc(cc(c1)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCN(CC2)CCCN)C(F)(F)F |
