INX
Summary
| Name: | 2-(CARBOXYMETHOXY)-5-[(2S)-2-({(2S)-2-[(3-CARBOXYPROPANOYL)AMINO] -3-PHENYLPROPANOYL}AMINO)-3-OXO-3-(PENTYLAMINO)PROPYL]BENZOIC ACID |
| Formula: | C30 H37 N3 O10 |
| Formal charge: | 0 |
| Formula weight: | 599.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-(3-carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide |
| OpenEye OEToolkits | 1.5.0 | 2-(carboxymethyloxy)-5-[(2S)-2-[[(2S)-2-[(4-hydroxy-4-oxo-butanoyl)amino]-3-phenyl-propanoyl]amino]-3-oxo-3-(pentylamino)propyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC(=O)NC(C(=O)NC(C(=O)NCCCCC)Cc1ccc(OCC(=O)O)c(c1)C(=O)O)Cc2ccccc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCNC(=O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(O)=O |
| SMILES | CACTVS | 3.341 | CCCCCNC(=O)[CH](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)NC(=O)[CH](Cc2ccccc2)NC(=O)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCNC(=O)[C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCNC(=O)C(Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | PUAJYWYRZTYQKS-GOTSBHOMSA-N |
