A1C09
Summary
| Name: | methyl 4-{[(2E)-2-{[(2S)-3-amino-2-{1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}butanoate |
| Synonyms: | methyl (2E)-4-{[(2E)-2-{[(2S)-3-amino-2-{1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}but-2-enoate bound form |
| Formula: | C27 H36 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 480.599 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl 4-{[(2E)-2-{[(2S)-3-amino-2-{1-[(1R)-1-(naphthalen-1-yl)ethyl]piperidin-4-yl}propanoyl]imino}acetyl]amino}butanoate |
| OpenEye OEToolkits | 3.1.0.0 | methyl 4-[[(2~{E})-2-[(2~{S})-3-azanyl-2-[1-[(1~{R})-1-naphthalen-1-ylethyl]piperidin-4-yl]propanoyl]iminoethanoyl]amino]butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(c1cccc2ccccc21)N1CCC(CC1)C(CN)C(=O)/N=C/C(=O)NCCCC(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C27H36N4O4/c1-19(22-10-5-8-20-7-3-4-9-23(20)22)31-15-12-21(13-16-31)24(17-28)27(34)30-18-25(32)29-14-6-11-26(33)35-2/h3-5,7-10,18-19,21,24H,6,11-17,28H2,1-2H3,(H,29,32)/b30-18+/t19-,24-/m1/s1 |
| InChIKey | InChI | 1.06 | JEGZCZWXTCSBSC-BOAVDIIFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCCNC(=O)C=NC(=O)[C@H](CN)C1CCN(CC1)[C@H](C)c2cccc3ccccc23 |
| SMILES | CACTVS | 3.385 | COC(=O)CCCNC(=O)C=NC(=O)[CH](CN)C1CCN(CC1)[CH](C)c2cccc3ccccc23 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H](c1cccc2c1cccc2)N3CCC(CC3)[C@@H](CN)C(=O)/N=C/C(=O)NCCCC(=O)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(c1cccc2c1cccc2)N3CCC(CC3)C(CN)C(=O)N=CC(=O)NCCCC(=O)OC |
