Tubulysin E
AlkaPlorer ID: AK034522
Synonym: '', 'Tubulysin E'
IUPAC Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[butanoyloxymethyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
Structure
SMILES: CCCC(=O)OCN(C(=O)[C@@H](N=C(O)[C@H]1CCCCN1C)[C@@H](C)CC)[C@H](C[C@@H](OC(C)=O)C1=NC(C(O)=N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)=CS1)C(C)C
InChI: InChI=1S/C42H63N5O9S/c1-9-16-36(49)55-25-47(41(52)37(27(5)10-2)45-39(51)33-19-14-15-20-46(33)8)34(26(3)4)23-35(56-29(7)48)40-44-32(24-57-40)38(50)43-31(21-28(6)42(53)54)22-30-17-12-11-13-18-30/h11-13,17-18,24,26-28,31,33-35,37H,9-10,14-16,19-23,25H2,1-8H3,(H,43,50)(H,45,51)(H,53,54)/t27-,28-,31+,33+,34+,35+,37-/m0/s1
InChIKey: SEIXESXDPXDGRK-CAPJTEJHSA-N
Source
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Properties Information
Molecule Weight: 814.0590000000002
TPSA？: 191.52
MolLogP？: 7.173600000000008
Number of H-Donors: 3
Number of H-Acceptors: 11
RingCount: 3
Activities Information
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