D7Y
Summary
| Name: | tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate |
| Formula: | C19 H32 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 396.547 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl (2-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}ethyl)carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[2-[(2~{R})-3-oxidanylidene-2-(propan-2-ylamino)-3-(pyridin-3-ylmethylamino)propyl]sulfanylethyl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(OC(=O)NCCSCC(C(=O)NCc1cccnc1)NC(C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C19H32N4O3S/c1-14(2)23-16(17(24)22-12-15-7-6-8-20-11-15)13-27-10-9-21-18(25)26-19(3,4)5/h6-8,11,14,16,23H,9-10,12-13H2,1-5H3,(H,21,25)(H,22,24)/t16-/m0/s1 |
| InChIKey | InChI | 1.03 | QNDVTMOTJOSTAW-INIZCTEOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N[C@@H](CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 |
| SMILES | CACTVS | 3.385 | CC(C)N[CH](CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N[C@@H](CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)NC(CSCCNC(=O)OC(C)(C)C)C(=O)NCc1cccnc1 |
