G0M
Summary
| Name: | tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| Formula: | C29 H35 N3 O3 S |
| Formal charge: | 0 |
| Formula weight: | 505.672 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| OpenEye OEToolkits | 2.0.6 | ~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(SC(Cc1ccccc1)C(=O)NCc2cnccc2)C(Cc3ccccc3)NC(=O)OC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C29H35N3O3S/c1-29(2,3)35-28(34)32-25(17-22-11-6-4-7-12-22)21-36-26(18-23-13-8-5-9-14-23)27(33)31-20-24-15-10-16-30-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,31,33)(H,32,34)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | DPUYQVBTNSUNNA-IZZNHLLZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCc3cccnc3 |
