A1A4S
Summary
| Name: | N-[(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide |
| Formula: | C34 H35 N5 O2 S |
| Formal charge: | 0 |
| Formula weight: | 577.739 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]sulfanyl}propan-2-yl]pyridine-3-carboxamide |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-1-oxidanylidene-3-phenyl-1-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-propan-2-yl]pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NCCCc1cccnc1)C(Cc1ccccc1)SCC(NC(=O)c1cccnc1)Cc1c[NH]c2ccccc21 |
| InChI | InChI | 1.06 | InChI=1S/C34H35N5O2S/c40-33(27-13-8-17-36-22-27)39-29(20-28-23-38-31-15-5-4-14-30(28)31)24-42-32(19-25-9-2-1-3-10-25)34(41)37-18-7-12-26-11-6-16-35-21-26/h1-6,8-11,13-17,21-23,29,32,38H,7,12,18-20,24H2,(H,37,41)(H,39,40)/t29-,32+/m0/s1 |
| InChIKey | InChI | 1.06 | ABZLMAOSAJFABX-BHDXBOSCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(NCCCc1cccnc1)[C@@H](Cc2ccccc2)SC[C@H](Cc3c[nH]c4ccccc34)NC(=O)c5cccnc5 |
| SMILES | CACTVS | 3.385 | O=C(NCCCc1cccnc1)[CH](Cc2ccccc2)SC[CH](Cc3c[nH]c4ccccc34)NC(=O)c5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C[C@H](C(=O)NCCCc2cccnc2)SC[C@H](Cc3c[nH]c4c3cccc4)NC(=O)c5cccnc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CC(C(=O)NCCCc2cccnc2)SCC(Cc3c[nH]c4c3cccc4)NC(=O)c5cccnc5 |
