PKT
Summary
| Name: | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate |
| Formula: | C25 H32 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 468.612 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-(1H-indol-3-yl)-3-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)propan-2-yl]carbamate |
| OpenEye OEToolkits | 1.7.6 | tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[3-oxidanylidene-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC(C)(C)C)NC(CSCCC(=O)NCc1cccnc1)Cc3c2ccccc2nc3 |
| InChI | InChI | 1.03 | InChI=1S/C25H32N4O3S/c1-25(2,3)32-24(31)29-20(13-19-16-27-22-9-5-4-8-21(19)22)17-33-12-10-23(30)28-15-18-7-6-11-26-14-18/h4-9,11,14,16,20,27H,10,12-13,15,17H2,1-3H3,(H,28,30)(H,29,31)/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | KSORMZFPXQKUAB-FQEVSTJZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3ccccc23 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc1cccnc1)Cc2c[nH]c3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSCCC(=O)NCc3cccnc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCCC(=O)NCc3cccnc3 |
