Tubulysin E | CAS 309935-58-8 | AnyMole

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HIT212671584

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HIT212671584

HIT ID:HIT212671584
Cas No:309935-58-8
常用名:Tubulysin E
IUPAC:(2S,4R)-4-({2-[(1R,3R)-1-(acetyloxy)-3-[(2R,3S)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid
IUPAC:(2S,4R)-4-({2-[(1R,3R)-1-(acetyloxy)-3-[(2R,3S)-N-[(butanoyloxy)methyl]-3-methyl-2-{[(2R)-1-methylpiperidin-2-yl]formamido}pentanamido]-4-methylpentyl]-1,3-thiazol-4-yl}formamido)-2-methyl-5-phenylpentanoic acid
InChI key:SEIXESXDPXDGRK-CAPJTEJHSA-N

分子式:C42H63N5O9S
分子量:814.05
氢键供体数 (HBD):3
氢键受体数 (HBA):9
LogP:3.4060366
SMILES:[H][C@](NC(=O)[C@H]1CCCCN1C)([C@@H](C)CC)C(=O)N(COC(=O)CCC)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C
SMILES:[H][C@](NC(=O)[C@H]1CCCCN1C)([C@@H](C)CC)C(=O)N(COC(=O)CCC)[C@H](C[C@@H](OC(C)=O)c1nc(cs1)C(=O)N[C@H](C[C@H](C)C(O)=O)Cc1ccccc1)C(C)C

Tubulysin E is a natural product isolated from the myxobacterial species Archangium geophyra and Angiococcus disciformis, and is a highly cytotoxic peptide.

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