CYV
Summary
| Name: | ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SERYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPTANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE |
| Formula: | C32 H54 N4 O9 |
| Formal charge: | 0 |
| Formula weight: | 638.793 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | ethyl (4R)-4-{[(2R,5S)-5-{[N-(tert-butoxycarbonyl)-L-seryl]amino}-6-methyl-2-(3-methylbut-2-en-1-yl)-4-oxoheptanoyl]amino}-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate |
| OpenEye OEToolkits | 1.5.0 | ethyl (4R)-4-[[(2R,5S)-5-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-6-methyl-2-(3-methylbut-2-enyl)-4-oxo-heptanoyl]amino]-5-[(3R)-2-oxopyrrolidin-3-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CCC(=O)OCC)C\C=C(/C)C)C(C)C)CO |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C |
| SMILES | CACTVS | 3.341 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC=C(C)C)CC(=O)[CH](NC(=O)[CH](CO)NC(=O)OC(C)(C)C)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)OC(C)(C)C |
| InChI | InChI | 1.03 | InChI=1S/C32H54N4O9/c1-9-44-26(39)13-12-23(16-22-14-15-33-28(22)40)34-29(41)21(11-10-19(2)3)17-25(38)27(20(4)5)36-30(42)24(18-37)35-31(43)45-32(6,7)8/h10,20-24,27,37H,9,11-18H2,1-8H3,(H,33,40)(H,34,41)(H,35,43)(H,36,42)/t21-,22-,23-,24+,27+/m1/s1 |
| InChIKey | InChI | 1.03 | CSVHTXSZRNRRSB-AHPXAKOISA-N |
