80K
Summary
| Name: | tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate |
| Formula: | C22 H30 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 430.564 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl (2-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[2-[(2~{S})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanylethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(OC(NCCSCC(C(=O)NCc1cccnc1)Nc2ccccc2)=O)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C22H30N4O3S/c1-22(2,3)29-21(28)24-12-13-30-16-19(26-18-9-5-4-6-10-18)20(27)25-15-17-8-7-11-23-14-17/h4-11,14,19,26H,12-13,15-16H2,1-3H3,(H,24,28)(H,25,27)/t19-/m1/s1 |
| InChIKey | InChI | 1.03 | IEAGHLBQWKIVGS-LJQANCHMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)NCCSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NCCSC[C@H](C(=O)NCc1cccnc1)Nc2ccccc2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NCCSCC(C(=O)NCc1cccnc1)Nc2ccccc2 |
