Summary
| Name: | 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)-3-METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL)-PROPYL]-AMIDE |
| Synonyms: | LP-130 |
| Formula: | C45 H58 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 794.978 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S,7S,10S,11S,15S,18S)-15-ethyl-11-hydroxy-7-(1-methylethyl)-10-(2-methylpropyl)-4,18-bis(naphthalen-1-ylmethyl)-2,5,8,13,16-pentaoxo-3,6,9,14,17-pentaazanonadecan-19-amide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (3S,4S)-4-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-1-yl-propanoyl]amino]-3-methyl-butanoyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxo-propan-2-yl]amino]-1-oxo-butan-2-yl]-3-hydroxy-6-methyl-heptanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CC)Cc4c3ccccc3ccc4 |
| InChI | InChI | 1.02b | InChI=1/C45H58N6O7/c1-7-35(43(56)50-37(42(46)55)23-31-18-12-16-29-14-8-10-20-33(29)31)48-40(54)25-39(53)36(22-26(2)3)49-45(58)41(27(4)5)51-44(57)38(47-28(6)52)24-32-19-13-17-30-15-9-11-21-34(30)32/h8-21,26-27,35-39,41,53H,7,22-25H2,1-6H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t35-,36-,37-,38-,39-,41-/m0/s1/f/h47-51H,46H2 |
| InChIKey | InChI | 1.02b | ACPDNLLISIAERE-GQSHMDMSDG |
| SMILES_CANONICAL | CACTVS | 3.341 | CC[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc3cccc4ccccc34)C(N)=O |
| SMILES | CACTVS | 3.341 | CC[CH](NC(=O)C[CH](O)[CH](CC(C)C)NC(=O)[CH](NC(=O)[CH](Cc1cccc2ccccc12)NC(C)=O)C(C)C)C(=O)N[CH](Cc3cccc4ccccc34)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC[C@@H](C(=O)N[C@@H](Cc1cccc2c1cccc2)C(=O)N)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cccc4c3cccc4)NC(=O)C)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC(C(=O)NC(Cc1cccc2c1cccc2)C(=O)N)NC(=O)CC(C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc3cccc4c3cccc4)NC(=O)C)O |
