V7H
Summary
| Name: | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| Formula: | C28 H28 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 504.531 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-6-({[2-(benzylcarbamoyl)benzyl]amino}methyl)-2-(2-carboxyethyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
| OpenEye OEToolkits | 1.9.2 | (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[[2-[(phenylmethyl)carbamoyl]phenyl]methylamino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2c(ccc1OC(COc12)CCC(=O)O)CNCc4ccccc4C(=O)NCc3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C28H28N2O7/c31-24(32)13-11-21-17-36-26-23(37-21)12-10-20(25(26)28(34)35)16-29-15-19-8-4-5-9-22(19)27(33)30-14-18-6-2-1-3-7-18/h1-10,12,21,29H,11,13-17H2,(H,30,33)(H,31,32)(H,34,35)/t21-/m0/s1 |
| InChIKey | InChI | 1.03 | XIYPVINZCFCPIP-NRFANRHFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH]1COc2c(O1)ccc(CNCc3ccccc3C(=O)NCc4ccccc4)c2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CNC(=O)c2ccccc2CNCc3ccc4c(c3C(=O)O)OCC(O4)CCC(=O)O |
