AAF
Summary
| Name: | METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE |
| Formula: | C20 H29 N5 O4 |
| Formal charge: | 0 |
| Formula weight: | 403.475 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate |
| OpenEye OEToolkits | 1.5.0 | methyl 4-[[(2R,5S)-5-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonylpyrrolidin-2-yl]methylcarbamoylamino]benzoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NCC2NC(C(=O)N1C(CN)CCC1)CC2)Nc3ccc(C(=O)OC)cc3 |
| SMILES_CANONICAL | CACTVS | 3.341 | COC(=O)c1ccc(NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN)cc1 |
| SMILES | CACTVS | 3.341 | COC(=O)c1ccc(NC(=O)NC[CH]2CC[CH](N2)C(=O)N3CCC[CH]3CN)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | COC(=O)c1ccc(cc1)NC(=O)NC[C@H]2CC[C@H](N2)C(=O)N3CCC[C@H]3CN |
| SMILES | OpenEye OEToolkits | 1.5.0 | COC(=O)c1ccc(cc1)NC(=O)NCC2CCC(N2)C(=O)N3CCCC3CN |
| InChI | InChI | 1.03 | InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1 |
| InChIKey | InChI | 1.03 | USDCNOQKDUFKRD-IKGGRYGDSA-N |
