主记录
Barzuxetan
- CAS
- 157380-45-5
- PubChem CID
- 15045032
- SMILES
- C1CC[C@H]([C@@H](C1)N(C[C@H](CC2=CC=C(C=C2)N=C=S)N(CC(=O)O)CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
- 分子式
- C26H34N4O10S
- 分子量
- 594.643
- 精确分子量
- 594.1996
- InChI
- InChI=1S/C26H34N4O10S/c31-22(32)11-28(12-23(33)34)19(9-17-5-7-18(8-6-17)27-16-41)10-29(13-24(35)36)20-3-1-2-4-21(20)30(14-25(37)38)15-26(39)40/h5-8,19-21H,1-4,9-15H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t19-,20+,21+/m0/s1
- InChIKey
- QZVREUUCWLULJM-PWRODBHTSA-N
- LogP
- 0.9722
- TPSA
- 208.58
名称与别名
- Barzuxetan
- SCHEMBL29379412
- CHX-A''-DTPA(B-355)
- CHX-A/'/'-DTPA(B-355)
- J462.668K
- 157380-45-5
- 2-[[(1R,2R)-2-[Bis(carboxymethyl)amino]cyclohexyl]-[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl]amino]acetic acid
- [[2alpha-[[(2S)-3-(4-Isothiocyanatophenyl)-2-[bis(carboxymethyl)amino]propyl](carboxymethyl)amino]cyclohexane-1beta-yl]imino]diacetic acid
- 2,2 -[[2alpha-[(Carboxymethyl)[(S)-3-(4-isothiocyanatophenyl)-2-[bis(carboxymethyl)amino]propyl]amino]cyclohexan-1beta-yl]imino]bisacetic acid
- 2-{[(2S)-2-[bis(carboxymethyl)amino]-3-(4-isothiocyanatophenyl)propyl][(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]amino}acetic acid