D7J
Summary
| Name: | tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| Formula: | C26 H38 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 486.67 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-{[(2R)-3-oxo-2-[(propan-2-yl)amino]-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-3-oxidanylidene-2-(propan-2-ylamino)-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)NC(CSCC(Cc1ccccc1)NC(OC(C)(C)C)=O)C(=O)NCc2cccnc2 |
| InChI | InChI | 1.03 | InChI=1S/C26H38N4O3S/c1-19(2)29-23(24(31)28-16-21-12-9-13-27-15-21)18-34-17-22(14-20-10-7-6-8-11-20)30-25(32)33-26(3,4)5/h6-13,15,19,22-23,29H,14,16-18H2,1-5H3,(H,28,31)(H,30,32)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | YPADWMLSYMTMAN-GOTSBHOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2 |
| SMILES | CACTVS | 3.385 | CC(C)N[CH](CSC[CH](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N[C@@H](CSC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)NC(CSCC(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc2cccnc2 |
