161302-38-1 ((12-Oxa-2,6,10-triazatetradecanoicacid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-,1,1-dimethylethyl ester, (3S,4R,8R,9S)-)

CAS号:
161302-38-1
英文名称:
12-Oxa-2,6,10-triazatetradecanoicacid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-,1,1-dimethylethyl ester, (3S,4R,8R,9S)-
分子式:
C30H45N3O6
分子量:
543.694808721542

12-Oxa-2,6,10-triazatetradecanoicacid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-,1,1-dimethylethyl ester, (3S,4R,8R,9S)-(161302-38-1)名称与标识符

名称

英文别名:
12-Oxa-2,6,10-triazatetradecanoicacid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-,1,1-dimethylethyl ester, (3S,4R,8R,9S)-;12-Oxa-2,6,10-triazatetradecanoicacid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-,1,1-dimethylethyl ester, (3;tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamate;[(S,R)-3-[[(R,S)-3-[[(1,1-Dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]carbamic acid, 1,1-dimethylethyl ester;BMS-182193, BMS-182,193;Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate;Q27451037;CHEMBL47476;((S,R)-3-(((R,S)-3-(((1,1-Dimethylethoxy)carbonyl)amino)-2-hydroxy-4-phenylbutyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)carbamic acid, 1,1-dimethylethyl ester;DTXSID50167112;di-tert-butyl {iminobis[(2S,3R)-3-hydroxy-1-phenylbutane-4,2-diyl]}biscarbamate;12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-, 1,1-dimethylethyl ester, (3S,4R,8R,9S)-;tert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-phenyl-butyl]amino]-2-hydroxy-propyl]carbamate;BDBM914;0E8;161302-38-1;Aminodiol deriv. 9a;BMS-182193;tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate;

标识符

InChIKey:
KKRYDPVDJYCEER-QEGGNFSNSA-N
Inchi:
1S/C30H45N3O6/c1-29(2,3)38-27(36)32-23(17-21-13-9-7-10-14-21)25(34)19-31-20-26(35)24(18-22-15-11-8-12-16-22)33-28(37)39-30(4,5)6/h7-16,23-26,31,34-35H,17-20H2,1-6H3,(H,32,36)(H,33,37)/t23-,24-,25+,26+/m0/s1
SMILES:
O[C@H](CNC[C@H]([C@H](CC1C=CC=CC=1)NC(=O)OC(C)(C)C)O)[C@H](CC1C=CC=CC=1)NC(=O)OC(C)(C)C

12-Oxa-2,6,10-triazatetradecanoicacid, 4,8-dihydroxy-13,13-dimethyl-11-oxo-3,9-bis(phenylmethyl)-,1,1-dimethylethyl ester, (3S,4R,8R,9S)-(161302-38-1)物化性质

实验特性

  • PSA : 129.15
  • 折射率 : 1.548
  • 沸点 : 709.9°Cat760mmHg
  • 闪点 : 383.1°C
  • 密度 : 1.139

计算特性

  • 精确分子量 : 543.33105
  • 氢键供体数量 : 5
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 16
  • 同位素质量 : 543.331
  • 重原子数量 : 39
  • 复杂度 : 663
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4
  • 拓扑分子极性表面积 : 129Ų