• ChemBase编号: 106461
• 分子式: C96H138N26O26S
• 平均质量: 2104.34652
• 单一同位素质量: 2102.99962967
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2NCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
• Canonical SMILES: CC(C[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)CCCNC(=N)N)CCCCNC(=O)c1ccc(cc1)/N=N/c1ccc(cc1)N(C)C)Cc1ccccc1)CCC(=O)O)C)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2NCCNC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)N)CCC(=O)O)CCC(=O)O)CC(=O)N)C
• InChI: InChI=1S/C96H138N26O26S/c1-51(2)47-69(113-91(142)71(49-74(98)123)116-92(143)79(52(3)4)118-93(144)80(53(5)6)117-87(138)67(38-41-77(128)129)121-149(147,148)73-27-16-21-60-61(73)22-15-25-63(60)103-45-46-105-84(135)65(36-39-75(124)125)110-83(134)62(97)23-17-43-106-95(99)100)89(140)115-72(50-78(130)131)88(139)108-54(7)81(132)109-66(37-40-76(126)127)86(137)114-70(48-55-19-11-10-12-20-55)90(141)111-64(85(136)112-68(94(145)146)26-18-44-107-96(101)102)24-13-14-42-104-82(133)56-28-30-57(31-29-56)119-120-58-32-34-59(35-33-58)122(8)9/h10-12,15-16,19-22,25,27-35,51-54,62,64-72,79-80,103,121H,13-14,17-18,23-24,26,36-50,97H2,1-9H3,(H2,98,123)(H,104,133)(H,105,135)(H,108,139)(H,109,132)(H,110,134)(H,111,141)(H,112,136)(H,113,142)(H,114,137)(H,115,140)(H,116,143)(H,117,138)(H,118,144)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,145,146)(H4,99,100,106)(H4,101,102,107)/t54-,62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,79-,80-/m0/s1
• InChIKey: WETICQWTXMRGMJ-YNKBUJOXSA-N

名称和登记号

名称

• 别名: Arg-Glu-(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(DABCYL)-Arg-OH; RE(EDANS)EVALDAEFL(DABCYL)R-OH; Arg-Glu-(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys(DABCYL)-Arg-OH

登记号

• PubChem SID: 162105702
• PubChem CID: 25108648

理论计算性质

• Acid pKa: 2.9077125
• 质子受体: 37
• 质子供体: 28
• LogD (pH = 5.5): -10.418333
• LogD (pH = 7.4): -14.014644
• Log P: -8.166081
• 摩尔折射率: 561.4274 cm^3
• 极化性: 208.43048 Å^3
• 极化表面积: 843.87 Å^2
• 可自由旋转的化学键: 66
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03BAS120

A fluorogenic substrate for beta-Secretase.

参考文献

• Ermolieff, J. et al., Biochem., 39(40):12450 (2000).