(2S)-2-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-4-[[3-(dihydroxyboranyl)phenyl]carbamoylamino]butanoic acid

Systemtic Name: (2S)-2-[[4-[2-[2,4-bis(azanyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]ethyl]phenyl]carbonylamino]-4-[[3-(dihydroxyboranyl)phenyl]carbamoylamino]butanoic acid Openeye Name: (2S)-4-[(3-boronophenyl)carbamoylamino]-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butanoic acid CAS Name: (2S)-4-[[(3-boronoanilino)-oxomethyl]amino]-2-[[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl]-oxomethyl]amino]butanoic acid IUPAC Name: (2S)-4-[(3-boronophenyl)carbamoylamino]-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butanoic acid Traditional Name: (2S)-4-[(3-boronophenyl)carbamoylamino]-2-[[4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]butyric acid Formula: C26H29BN8O6 MolecularWeight: 560.36946

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Descriptors Computed from Structure

Canonical SMILES:

B(C1=CC(=CC=C1)NC(=O)NCCC(C(=O)O)NC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=NC(=N4)N)N)(O)O

Isomeric SMILES

B(C1=CC(=CC=C1)NC(=O)NCC[C@@H](C(=O)O)NC(=O)C2=CC=C(C=C2)CCC3=CNC4=C3C(=NC(=N4)N)N)(O)O

InChI

InChI=1S/C26H29BN8O6/c28-21-20-16(13-31-22(20)35-25(29)34-21)9-6-14-4-7-15(8-5-14)23(36)33-19(24(37)38)10-11-30-26(39)32-18-3-1-2-17(12-18)27(40)41/h1-5,7-8,12-13,19,40-41H,6,9-11H2,(H,33,36)(H,37,38)(H2,30,32,39)(H5,28,29,31,34,35)/t19-/m0/s1