A1C1A
Summary
| Name: | methyl 4-{[(2E)-2-{[(2S)-3-amino-2-(1-{(1R)-1-[7-(propan-2-yl)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-[7-(propan-2-yl)naphthalen-1-yl]ethyl}piperidin-4-yl)propanoyl]imino}acetyl]amino}but-2-enoate bound form |
| Formula: | C30 H42 N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 522.679 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl 4-{[(2E)-2-{[(2S)-3-amino-2-(1-{(1R)-1-[7-(propan-2-yl)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-(7-propan-2-ylnaphthalen-1-yl)ethyl]piperidin-4-yl]propanoyl]iminoethanoyl]amino]butanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(c1cccc2ccc(cc21)C(C)C)N1CCC(CC1)C(CN)C(=O)/N=C/C(=O)NCCCC(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C30H42N4O4/c1-20(2)24-11-10-22-7-5-8-25(26(22)17-24)21(3)34-15-12-23(13-16-34)27(18-31)30(37)33-19-28(35)32-14-6-9-29(36)38-4/h5,7-8,10-11,17,19-21,23,27H,6,9,12-16,18,31H2,1-4H3,(H,32,35)/b33-19+/t21-,27-/m1/s1 |
| InChIKey | InChI | 1.06 | IEJHQZVBLVKXPM-QFYWOYPESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCCNC(=O)C=NC(=O)[C@H](CN)C1CCN(CC1)[C@H](C)c2cccc3ccc(cc23)C(C)C |
| SMILES | CACTVS | 3.385 | COC(=O)CCCNC(=O)C=NC(=O)[CH](CN)C1CCN(CC1)[CH](C)c2cccc3ccc(cc23)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@H](c1cccc2c1cc(cc2)C(C)C)N3CCC(CC3)[C@@H](CN)C(=O)/N=C/C(=O)NCCCC(=O)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)c1ccc2cccc(c2c1)C(C)N3CCC(CC3)C(CN)C(=O)N=CC(=O)NCCCC(=O)OC |
