4RL
Summary
| Name: | N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine |
| Formula: | C28 H42 N6 O7 |
| Formal charge: | 0 |
| Formula weight: | 574.669 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine |
| OpenEye OEToolkits | 1.9.2 | (3S)-3-azanyl-4-[[(2S,5S)-5-[2-[[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-3,6-bis(oxidanylidene)-1-(phenylmethyl)piperazin-2-yl]methylamino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(N(C(C(=O)NC1CC(NC(C(=O)NC(C)(C)C)C(C)CC)=O)CNC(C(N)CC(O)=O)=O)Cc2ccccc2)=O |
| InChI | InChI | 1.03 | InChI=1S/C28H42N6O7/c1-6-16(2)23(26(40)33-28(3,4)5)32-21(35)13-19-27(41)34(15-17-10-8-7-9-11-17)20(25(39)31-19)14-30-24(38)18(29)12-22(36)37/h7-11,16,18-20,23H,6,12-15,29H2,1-5H3,(H,30,38)(H,31,39)(H,32,35)(H,33,40)(H,36,37)/t16-,18-,19-,20-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | QOSIRQNYWJNZFB-WGLQCKHLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CNC(=O)[C@@H](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C |
| SMILES | CACTVS | 3.385 | CC[CH](C)[CH](NC(=O)C[CH]1NC(=O)[CH](CNC(=O)[CH](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CC[C@H](C)[C@@H](C(=O)NC(C)(C)C)NC(=O)C[C@H]1C(=O)N([C@H](C(=O)N1)CNC(=O)[C@H](CC(=O)O)N)Cc2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC(C)C(C(=O)NC(C)(C)C)NC(=O)CC1C(=O)N(C(C(=O)N1)CNC(=O)C(CC(=O)O)N)Cc2ccccc2 |
