NYF
Summary
| Name: | N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide |
| Formula: | C34 H37 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 595.754 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(2-oxo-2-{[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]amino}ethyl)pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[2-oxidanylidene-2-[[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]amino]ethyl]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCC(=O)NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1 |
| InChI | InChI | 1.03 | InChI=1S/C34H37N5O3S/c40-32(24-38-33(41)29-16-9-18-36-23-29)39-30(20-26-10-3-1-4-11-26)25-43-31(21-27-12-5-2-6-13-27)34(42)37-19-8-15-28-14-7-17-35-22-28/h1-7,9-14,16-18,22-23,30-31H,8,15,19-21,24-25H2,(H,37,42)(H,38,41)(H,39,40)/t30-,31+/m0/s1 |
| InChIKey | InChI | 1.03 | LKJAHHMUSXXSAP-IOWSJCHKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(CNC(=O)c1cccnc1)N[C@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)Cc4ccccc4 |
| SMILES | CACTVS | 3.385 | O=C(CNC(=O)c1cccnc1)N[CH](CS[CH](Cc2ccccc2)C(=O)NCCCc3cccnc3)Cc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC(=O)c4cccnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)CNC(=O)c4cccnc4 |
