989
Summary
| Name: | 2-{[4-(2-ACETYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-NAPHTHALEN-1-YL]-OXALYL-AMINO}-BENZOIC ACID |
| Synonyms: | COMPOUND 12 N-ACETYL-4-[(CARBOXYCARBONYL)(2-CARBOXYPHENYL)AMINO]-N-PENTYL-1-NAPTHYLALANIAMIDE |
| Formula: | C29 H31 N3 O7 |
| Formal charge: | 0 |
| Formula weight: | 533.572 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[{4-[(2S)-2-(acetylamino)-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl}(carboxycarbonyl)amino]benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]naphthalen-1-yl]-(carboxycarbonyl)amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N(c2c1ccccc1c(cc2)CC(C(=O)NCCCCC)NC(=O)C)c3ccccc3C(=O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O |
| SMILES | CACTVS | 3.341 | CCCCCNC(=O)[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c3ccccc13)NC(C)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCNC(=O)[C@H](Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCNC(=O)C(Cc1ccc(c2c1cccc2)N(c3ccccc3C(=O)O)C(=O)C(=O)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C29H31N3O7/c1-3-4-9-16-30-26(34)23(31-18(2)33)17-19-14-15-25(21-11-6-5-10-20(19)21)32(27(35)29(38)39)24-13-8-7-12-22(24)28(36)37/h5-8,10-15,23H,3-4,9,16-17H2,1-2H3,(H,30,34)(H,31,33)(H,36,37)(H,38,39)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | UESXELNYBIOROE-QHCPKHFHSA-N |
