BE8
Summary
| Name: | [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid |
| Formula: | C29 H54 B N5 O7 S |
| Formal charge: | 0 |
| Formula weight: | 627.644 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(1R)-2-cyclobutyl-1-({[(1R,2S,5S)-3-(N-{[(1S)-2,2-dimethyl-1-{[methyl(methylsulfonyl)amino]methyl}propyl]carbamoyl}-3-methyl-L-valyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hex-2-yl]carbonyl}amino)ethyl]boronic acid |
| OpenEye OEToolkits | 1.5.0 | [(1R)-2-cyclobutyl-1-[[(1R,2S,5S)-3-[(2S)-2-[[(2S)-3,3-dimethyl-1-(methyl-methylsulfonyl-amino)butan-2-yl]carbamoylamino]-3,3-dimethyl-butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]carbonylamino]ethyl]boronic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N3C(C(=O)NC(B(O)O)CC1CCC1)C2C(C)(C2C3)C)C(NC(=O)NC(C(C)(C)C)CN(C)S(=O)(=O)C)C(C)(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CN(C[C@@H](NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O |
| SMILES | CACTVS | 3.341 | CN(C[CH](NC(=O)N[CH](C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](CC3CCC3)B(O)O)C2(C)C)C(C)(C)C)C(C)(C)C)[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | B([C@H](CC1CCC1)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C(=O)[C@H](C(C)(C)C)NC(=O)N[C@H](CN(C)S(=O)(=O)C)C(C)(C)C)(O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | B(C(CC1CCC1)NC(=O)C2C3C(C3(C)C)CN2C(=O)C(C(C)(C)C)NC(=O)NC(CN(C)S(=O)(=O)C)C(C)(C)C)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C29H54BN5O7S/c1-27(2,3)19(16-34(9)43(10,41)42)31-26(38)33-23(28(4,5)6)25(37)35-15-18-21(29(18,7)8)22(35)24(36)32-20(30(39)40)14-17-12-11-13-17/h17-23,39-40H,11-16H2,1-10H3,(H,32,36)(H2,31,33,38)/t18-,19+,20-,21-,22-,23+/m0/s1 |
| InChIKey | InChI | 1.03 | KGZWDDBJGGJYLY-WKOLOUIMSA-N |
