6OY
Summary
| Name: | ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
| Formula: | C32 H43 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 609.713 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(5-methyl-1,2-oxazole-3-carbonyl)-L-valyl-(4S)-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-phenyl-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | ethyl (4R)-4-[[(2S,4S)-1-[(2S)-3-methyl-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]butanoyl]-4-phenyl-pyrrolidin-2-yl]carbonylamino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CCOC(=O)CCC(NC(=O)C1N(CC(C1)c2ccccc2)C(=O)C(NC(=O)c3noc(c3)C)C(C)C)CC4CCNC4=O |
| InChI | InChI | 1.03 | InChI=1S/C32H43N5O7/c1-5-43-27(38)12-11-24(16-22-13-14-33-29(22)39)34-31(41)26-17-23(21-9-7-6-8-10-21)18-37(26)32(42)28(19(2)3)35-30(40)25-15-20(4)44-36-25/h6-10,15,19,22-24,26,28H,5,11-14,16-18H2,1-4H3,(H,33,39)(H,34,41)(H,35,40)/t22-,23+,24+,26-,28-/m0/s1 |
| InChIKey | InChI | 1.03 | VXYKULSXGSKGQQ-OSKYGDQXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4 |
| SMILES | CACTVS | 3.385 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH]2C[CH](CN2C(=O)[CH](NC(=O)c3cc(C)on3)C(C)C)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)c3cc(on3)C)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C2CC(CN2C(=O)C(C(C)C)NC(=O)c3cc(on3)C)c4ccccc4 |
