XNV
Summary
| Name: | ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate |
| Synonyms: | AG7404, bound form |
| Formula: | C26 H31 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 525.554 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate |
| OpenEye OEToolkits | 1.7.2 | ethyl (4R)-4-[[(2S)-2-[3-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]-2-oxidanylidene-pyridin-1-yl]pent-4-ynoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pentanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC1=CC=CN(C1=O)C(C(=O)NC(CC2C(=O)NCC2)CCC(=O)OCC)CC#C)c3noc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C26H31N5O7/c1-4-7-21(31-13-6-8-19(26(31)36)29-24(34)20-14-16(3)38-30-20)25(35)28-18(9-10-22(32)37-5-2)15-17-11-12-27-23(17)33/h1,6,8,13-14,17-18,21H,5,7,9-12,15H2,2-3H3,(H,27,33)(H,28,35)(H,29,34)/t17-,18+,21-/m0/s1 |
| InChIKey | InChI | 1.03 | WVFVHUYBPRBKRA-UEXGIBASSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O |
| SMILES | CACTVS | 3.370 | CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC#C)N2C=CC=C(NC(=O)c3cc(C)on3)C2=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(CC#C)N2C=CC=C(C2=O)NC(=O)c3cc(on3)C |
