CMM
Summary
| Name: | 2-[2-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-ACETYLAMINO]-3-{4-[2-(3-OXALYL-1H-INDOL-7-YL)ETHYL]-PHENYL}-PROPIONIC ACID METHYL ESTER |
| Formula: | C30 H35 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 561.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [7-(2-{4-[(2S)-2-({[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl}amino)-3-methoxy-3-oxopropyl]phenyl}ethyl)-1H-indol-3-yl](oxo)acetic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[7-[2-[4-[(2S)-2-[2-[(3R)-1-carbamimidoylpiperidin-3-yl]ethanoylamino]-3-methoxy-3-oxo-propyl]phenyl]ethyl]-1H-indol-3-yl]-2-oxo-ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC)C(NC(=O)CC1CCCN(C(=[N@H])N)C1)Cc2ccc(cc2)CCc3cccc4c3ncc4C(=O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)[C@H](Cc1ccc(CCc2cccc3c2[nH]cc3C(=O)C(O)=O)cc1)NC(=O)C[C@H]4CCCN(C4)C(N)=N |
| SMILES | CACTVS | 3.341 | COC(=O)[CH](Cc1ccc(CCc2cccc3c2[nH]cc3C(=O)C(O)=O)cc1)NC(=O)C[CH]4CCCN(C4)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | [H]/N=C(/N)\N1CCC[C@@H](C1)CC(=O)N[C@@H](Cc2ccc(cc2)CCc3cccc4c3[nH]cc4C(=O)C(=O)O)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.5.0 | [H]N=C(N)N1CCCC(C1)CC(=O)NC(Cc2ccc(cc2)CCc3cccc4c3[nH]cc4C(=O)C(=O)O)C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C30H35N5O6/c1-41-29(40)24(34-25(36)15-20-4-3-13-35(17-20)30(31)32)14-19-9-7-18(8-10-19)11-12-21-5-2-6-22-23(16-33-26(21)22)27(37)28(38)39/h2,5-10,16,20,24,33H,3-4,11-15,17H2,1H3,(H3,31,32)(H,34,36)(H,38,39)/t20-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | YRVAENMKEUHMEX-YKSBVNFPSA-N |
