A1ARM
N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-L-alaninamide
| Created: | 2024-05-13 |
| Last modified: | 2025-05-14 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 96 |
| Chiral Atom Count | 5 |
| Bond Count | 98 |
| Aromatic Bond Count | 6 |
Chemical Component Summary | |
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| Name | N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-3-cyclohexyl-N-{(2R)-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-L-alaninamide |
| Systematic Name (OpenEye OEToolkits) | (phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate |
| Formula | C33 H52 N4 O7 |
| Molecular Weight | 616.789 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)OC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCNC1=O)CO |
| SMILES | CACTVS | 3.385 | C[CH](OC(C)(C)C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCCNC3=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C |
| Canonical SMILES | CACTVS | 3.385 | C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCCNC3=O |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCCNC2=O)CO)NC(=O)OCc3ccccc3)OC(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C33H52N4O7/c1-22(44-33(2,3)4)28(37-32(42)43-21-24-14-9-6-10-15-24)31(41)36-27(18-23-12-7-5-8-13-23)30(40)35-26(20-38)19-25-16-11-17-34-29(25)39/h6,9-10,14-15,22-23,25-28,38H,5,7-8,11-13,16-21H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t22-,25+,26-,27+,28+/m1/s1 |
| InChIKey | InChI | 1.06 | JOVDNIMGMGAKPR-LSNQXMIESA-N |
