QWE
Summary
| Name: | amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]pip eridin-1-yl}pentyl]amino}methaniminium |
| Synonyms: | RWJ-50215 |
| Formula: | C29 H40 N7 O4 S2 |
| Formal charge: | 1 |
| Formula weight: | 614.802 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-oxo-5-{(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl}pentyl]amino}methaniminium |
| OpenEye OEToolkits | 1.7.0 | [azanyl-[[(4S)-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-[(2R)-2-[3-oxo-3-(1,3-thiazol-2-yl)propyl]piperidin-1-yl]pentyl]amino]methylidene]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(c1nccs1)CCC4N(C(=O)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N)CCCC4 |
| SMILES_CANONICAL | CACTVS | 3.370 | CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N3CCCC[C@@H]3CCC(=O)c4sccn4 |
| SMILES | CACTVS | 3.370 | CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N3CCCC[CH]3CCC(=O)c4sccn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N3CCCC[C@@H]3CCC(=O)c4nccs4 |
| SMILES | OpenEye OEToolkits | 1.7.0 | CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=[NH2+])N)C(=O)N3CCCCC3CCC(=O)c4nccs4 |
| InChI | InChI | 1.03 | InChI=1S/C29H39N7O4S2/c1-35(2)24-12-5-10-22-21(24)9-6-13-26(22)42(39,40)34-23(11-7-16-33-29(30)31)28(38)36-18-4-3-8-20(36)14-15-25(37)27-32-17-19-41-27/h5-6,9-10,12-13,17,19-20,23,34H,3-4,7-8,11,14-16,18H2,1-2H3,(H4,30,31,33)/p+1/t20-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | KACDHMPRLCAESX-OFNKIYASSA-O |
