NXR
Summary
| Name: | N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide |
| Formula: | C32 H34 N4 O2 S |
| Formal charge: | 0 |
| Formula weight: | 538.703 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-1-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-3-phenyl-propan-2-yl]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccccc1)CSC(Cc1ccccc1)C(=O)NCCCc1cccnc1)c1cccnc1 |
| InChI | InChI | 1.03 | InChI=1S/C32H34N4O2S/c37-31(28-16-9-18-34-23-28)36-29(20-25-10-3-1-4-11-25)24-39-30(21-26-12-5-2-6-13-26)32(38)35-19-8-15-27-14-7-17-33-22-27/h1-7,9-14,16-18,22-23,29-30H,8,15,19-21,24H2,(H,35,38)(H,36,37)/t29-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | CGXUDBVKADUBKA-XZWHSSHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3ccccc3)NC(=O)c4cccnc4 |
| SMILES | CACTVS | 3.385 | O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3ccccc3)NC(=O)c4cccnc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@@H](CS[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCCc3cccnc3)NC(=O)c4cccnc4 |
