(2R,3R)-N-[(5S)-5-[(histidyltyrosyl-α-aspartylarginyl)amino]-6-oxo-6-({[(2S)-1-oxo-3-selanyl-1-(α-glutamylasparagylisoleucyl-α-aspartylisoleucylasparagylisoleucyl)propan-2-yl]amino}glutamyl)hexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide

• ChemBase编号: 797538
• 分子式: C80H124N24O26Se
• 平均质量: 1916.94576
• 单一同位素质量: 1916.82838121
• SMILES: N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)N)[C@@H](C)CC)CC(=O)O)[C@@H](C)CC)CC(=O)N)[C@@H](C)CC)C[SeH])CCC(=O)N)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCCNC(=N)N)CC(=O)O)Cc1ccc(O)cc1)Cc1c[nH]cn1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CC(=O)N)[C@H](CC)C)CC(=O)O)[C@H](CC)C)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1nc[nH]c1)N)Cc1ccc(cc1)O)CC(=O)O)CCCNC(=N)N)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCC(=O)N)C[SeH])C
• InChI: InChI=1S/C80H124N24O26Se/c1-8-37(4)62(76(126)98-50(30-56(83)107)70(120)95-48(79(129)130)21-23-58(109)110)103-73(123)53(33-60(113)114)100-78(128)63(38(5)9-2)102-72(122)51(31-57(84)108)99-77(127)64(39(6)10-3)104-74(124)54(35-131)101-68(118)47(20-22-55(82)106)94-66(116)45(14-11-12-25-89-75(125)61-40(7)24-27-88-61)92-67(117)46(15-13-26-90-80(85)86)93-71(121)52(32-59(111)112)97-69(119)49(28-41-16-18-43(105)19-17-41)96-65(115)44(81)29-42-34-87-36-91-42/h16-19,27,34,36-40,44-54,61-64,105,131H,8-15,20-26,28-33,35,81H2,1-7H3,(H2,82,106)(H2,83,107)(H2,84,108)(H,87,91)(H,89,125)(H,92,117)(H,93,121)(H,94,116)(H,95,120)(H,96,115)(H,97,119)(H,98,126)(H,99,127)(H,100,128)(H,101,118)(H,102,122)(H,103,123)(H,104,124)(H,109,110)(H,111,112)(H,113,114)(H,129,130)(H4,85,86,90)/t37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,61+,62-,63-,64-/m0/s1
• InChIKey: SYFNMVPPPFVDIH-LVJUBDMXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-N-[(5S)-5-[(histidyltyrosyl-α-aspartylarginyl)amino]-6-oxo-6-({[(2S)-1-oxo-3-selanyl-1-(α-glutamylasparagylisoleucyl-α-aspartylisoleucylasparagylisoleucyl)propan-2-yl]amino}glutamyl)hexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
• IUPAC传统名: (2R,3R)-N-[(5S)-5-(histidyltyrosyl-α-aspartylarginylamino)-6-oxo-6-({[(2R)-1-oxo-3-selanyl-1-(α-glutamylasparagylisoleucyl-α-aspartylisoleucylasparagylisoleucyl)propan-2-yl]amino}glutamyl)hexyl]-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxamide
• 别名: HYDROQUINIDINE

登记号

• CAS号: 1435-55-8

理论计算性质

• Acid pKa: 2.7553253
• 质子受体: 33
• 质子供体: 28
• LogD (pH = 5.5): -18.476725
• LogD (pH = 7.4): -21.462017
• Log P: -16.68914
• 摩尔折射率: 473.2948 cm^3
• 极化性: 176.0154 Å^3
• 极化表面积: 835.06 Å^2
• 可自由旋转的化学键: 62
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%