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Summary
| Name: | tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate |
| Formula: | C29 H36 N4 O3 S |
| Formal charge: | 0 |
| Formula weight: | 520.686 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | tert-butyl [(2S)-1-{[(2S)-3-oxo-2-(phenylamino)-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~{S})-3-oxidanylidene-2-phenylazanyl-3-(pyridin-3-ylmethylamino)propyl]sulfanyl-3-phenyl-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(cccc1)NC(C(NCc2cnccc2)=O)CSCC(Cc3ccccc3)NC(OC(C)(C)C)=O |
| InChI | InChI | 1.03 | InChI=1S/C29H36N4O3S/c1-29(2,3)36-28(35)33-25(17-22-11-6-4-7-12-22)20-37-21-26(32-24-14-8-5-9-15-24)27(34)31-19-23-13-10-16-30-18-23/h4-16,18,25-26,32H,17,19-21H2,1-3H3,(H,31,34)(H,33,35)/t25-,26+/m0/s1 |
| InChIKey | InChI | 1.03 | CVZKJZYGCLDJTJ-IZZNHLLZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSC[C@H](C(=O)NCc2cccnc2)Nc3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(C(=O)NCc2cccnc2)Nc3ccccc3 |
