A1B21
Summary
| Name: | N-[(1S)-1-[(3R,5R,7R)-adamantan-1-yl]-2-({(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-2-oxoethyl]-N~2~-(tert-butylcarbamoyl)-3-methyl-L-valinamide |
| Formula: | C30 H50 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 558.756 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N-[(1S)-1-[(3R,5R,7R)-adamantan-1-yl]-2-({(1Z,2S)-1-imino-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-2-oxoethyl]-N~2~-(tert-butylcarbamoyl)-3-methyl-L-valinamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-~{N}-[(1~{S})-1-(1-adamantyl)-2-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-2-oxidanylidene-ethyl]-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(C)NC(=O)NC(C(=O)NC(C(=O)NC(CC1CCNC1=O)C=N)C12CC3CC(C1)CC(C3)C2)C(C)(C)C |
| InChI | InChI | 1.06 | InChI=1S/C30H50N6O4/c1-28(2,3)22(35-27(40)36-29(4,5)6)25(38)34-23(30-13-17-9-18(14-30)11-19(10-17)15-30)26(39)33-21(16-31)12-20-7-8-32-24(20)37/h16-23,31H,7-15H2,1-6H3,(H,32,37)(H,33,39)(H,34,38)(H2,35,36,40)/b31-16-/t17-,18+,19-,20-,21-,22+,23+,30-/m0/s1 |
| InChIKey | InChI | 1.06 | WQRZJGAWMRCVBF-LIUVVVFXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)NC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)C23CC4CC(CC(C4)C2)C3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)(C)NC(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C[CH]1CCNC1=O)C=N)C23CC4CC(CC(C4)C2)C3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C23CC4CC(C2)CC(C4)C3)NC(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C(C(=O)NC(C(=O)NC(CC1CCNC1=O)C=N)C23CC4CC(C2)CC(C4)C3)NC(=O)NC(C)(C)C |
