A1A1Y
Summary
| Name: | (2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide |
| Formula: | C25 H30 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 446.545 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-N-[2-(2-amino-1H-1,3-benzimidazol-5-yl)ethyl]-1-[(2R,4S)-4-phenylpiperidine-2-carbonyl]azetidine-2-carboxamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[2-(2-azanyl-1~{H}-benzimidazol-5-yl)ethyl]-1-[(2~{R},4~{S})-4-phenylpiperidin-2-yl]carbonyl-azetidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCc1ccc2[NH]c(N)nc2c1)C1CCN1C(=O)C1CC(CCN1)c1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C25H30N6O2/c26-25-29-19-7-6-16(14-20(19)30-25)8-11-28-23(32)22-10-13-31(22)24(33)21-15-18(9-12-27-21)17-4-2-1-3-5-17/h1-7,14,18,21-22,27H,8-13,15H2,(H,28,32)(H3,26,29,30)/t18-,21+,22-/m0/s1 |
| InChIKey | InChI | 1.06 | JAQKIQJBWFVAMC-BWAGFHJFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Nc1[nH]c2ccc(CCNC(=O)[C@@H]3CCN3C(=O)[C@H]4C[C@H](CCN4)c5ccccc5)cc2n1 |
| SMILES | CACTVS | 3.385 | Nc1[nH]c2ccc(CCNC(=O)[CH]3CCN3C(=O)[CH]4C[CH](CCN4)c5ccccc5)cc2n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)[C@H]2CCN[C@H](C2)C(=O)N3CC[C@H]3C(=O)NCCc4ccc5c(c4)nc([nH]5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C2CCNC(C2)C(=O)N3CCC3C(=O)NCCc4ccc5c(c4)nc([nH]5)N |
