6A8
Summary
Name: | ((R)-1-((S)-3-(4-(aminomethyl)phenyl)-2-benzamidopropaneamido)-4-guanidinobutyl)boronic acid, cyclic double ester with glycerol |
Formula: | C25 H35 B N6 O5 |
Formal charge: | 0 |
Formula weight: | 510.394 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 4-(aminomethyl)-Nalpha-(benzenecarbonyl)-N-{(1R)-4-carbamimidamido-1-[(4S)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]butyl}-L-phenylalaninamide |
OpenEye OEToolkits | 2.0.4 | ~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-[[(1~{R})-4-carbamimidamido-1-[(4~{S})-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]butyl]amino]-1-oxidanylidene-propan-2-yl]benzamide |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC(Cc1ccc(cc1)CN)C(NC(B2OC(CO)CO2)CCCN/C(N)=N)=O)c3ccccc3 |
InChI | InChI | 1.03 | InChI=1S/C25H35BN6O5/c27-14-18-10-8-17(9-11-18)13-21(31-23(34)19-5-2-1-3-6-19)24(35)32-22(7-4-12-30-25(28)29)26-36-16-20(15-33)37-26/h1-3,5-6,8-11,20-22,33H,4,7,12-16,27H2,(H,31,34)(H,32,35)(H4,28,29,30)/t20-,21-,22-/m0/s1 |
InChIKey | InChI | 1.03 | UBPZINWFQYNJIA-FKBYEOEOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)B3OC[C@H](CO)O3)cc1 |
SMILES | CACTVS | 3.385 | NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N[CH](CCCNC(N)=N)B3OC[CH](CO)O3)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | [H]/N=C(\N)/NCCC[C@@H](B1OC[C@@H](O1)CO)NC(=O)[C@H](Cc2ccc(cc2)CN)NC(=O)c3ccccc3 |
SMILES | OpenEye OEToolkits | 2.0.4 | B1(OCC(O1)CO)C(CCCNC(=N)N)NC(=O)C(Cc2ccc(cc2)CN)NC(=O)c3ccccc3 |