A1ARC
Summary
| Name: | (3Z)-3-[(4-{[(2S)-2-hydroxy-2-(oxan-4-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide |
| Formula: | C32 H36 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 556.652 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3Z)-3-[(4-{[(2S)-2-hydroxy-2-(oxan-4-yl)ethyl]carbamoyl}-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-N-[(1R)-1-phenylethyl]-3,7-dihydro-2H-indole-5-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (3~{Z})-3-[[3,5-dimethyl-4-[[(2~{S})-2-(oxan-4-yl)-2-oxidanyl-ethyl]carbamoyl]-1~{H}-pyrrol-2-yl]methylidene]-2-oxidanylidene-~{N}-[(1~{R})-1-phenylethyl]-7~{H}-indole-5-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(CNC(=O)c1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)NC(C)c2ccccc2)[NH]c1C)C1CCOCC1 |
| InChI | InChI | 1.06 | InChI=1S/C32H36N4O5/c1-18-27(34-20(3)29(18)32(40)33-17-28(37)22-11-13-41-14-12-22)16-25-24-15-23(9-10-26(24)36-31(25)39)30(38)35-19(2)21-7-5-4-6-8-21/h4-9,15-16,19,22,28,34,37H,10-14,17H2,1-3H3,(H,33,40)(H,35,38)/b25-16-/t19-,28-/m1/s1 |
| InChIKey | InChI | 1.06 | ZZTIMXSGQZCALR-SKWDJENRSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(C(=O)NC[C@@H](O)C4CCOCC4)c3C)/C2=C1)c5ccccc5 |
| SMILES | CACTVS | 3.385 | C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(C(=O)NC[CH](O)C4CCOCC4)c3C)C2=C1)c5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c([nH]c(c1C(=O)NC[C@H](C2CCOCC2)O)C)/C=C\3/C4=CC(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccccc5 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c([nH]c(c1C(=O)NCC(C2CCOCC2)O)C)C=C3C4=CC(=CCC4=NC3=O)C(=O)NC(C)c5ccccc5 |
