U76
Summary
| Name: | (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate |
| Formula: | C30 H41 F2 N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 621.673 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate |
| OpenEye OEToolkits | 2.0.7 | [3,5-bis(fluoranyl)phenyl]methyl ~{N}-[(3~{S})-1-[(2~{S})-1-[[(2~{S},3~{R})-4-(cyclopropylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-6-oxidanylidene-piperidin-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCCC1CC(NC(=O)C(CC(C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C(O)C(=O)NC1CC1 |
| InChI | InChI | 1.06 | InChI=1S/C30H41F2N5O7/c1-16(2)9-24(28(41)36-23(12-18-7-8-33-27(18)40)26(39)29(42)34-21-3-4-21)37-14-22(5-6-25(37)38)35-30(43)44-15-17-10-19(31)13-20(32)11-17/h10-11,13,16,18,21-24,26,39H,3-9,12,14-15H2,1-2H3,(H,33,40)(H,34,42)(H,35,43)(H,36,41)/t18-,22-,23-,24-,26+/m0/s1 |
| InChIKey | InChI | 1.06 | NMYLRAOUIBCXHJ-PPCGFTSFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N1C[C@H](CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC4CC4 |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N1C[CH](CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC2CC2)O)N3C[C@H](CCC3=O)NC(=O)OCc4cc(cc(c4)F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)N3CC(CCC3=O)NC(=O)OCc4cc(cc(c4)F)F |
