• ChemBase编号: 106606
• 分子式: C101H172N38O23S2
• 平均质量: 2350.81718
• 单一同位素质量: 2349.28989595
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N
• Canonical SMILES: NCCCC[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)CS)CCCCN)C(C)C)Cc1c[nH]cn1)Cc1c[nH]cn1)C(C)C)CCCCN)C)CCC(=O)N)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)CC(C)C)Cc1c[nH]cn1)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CO
• InChI: InChI=1S/C101H172N38O23S2/c1-10-54(8)80(138-95(158)70(45-140)123-77(144)44-117-84(147)59(24-19-35-115-99(108)109)125-87(150)63(25-20-36-116-100(110)111)126-89(152)65(29-31-75(106)142)128-92(155)67(38-56-41-112-48-118-56)131-91(154)66(37-51(2)3)122-76(143)27-12-11-26-73-81-72(47-164-73)135-101(162)139-81)98(161)130-60(21-13-16-32-102)86(149)127-64(28-30-74(105)141)85(148)121-55(9)83(146)124-62(23-15-18-34-104)90(153)136-79(53(6)7)97(160)133-68(39-57-42-113-49-119-57)93(156)132-69(40-58-43-114-50-120-58)94(157)137-78(52(4)5)96(159)129-61(22-14-17-33-103)88(151)134-71(46-163)82(107)145/h41-43,48-55,59-73,78-81,140,163H,10-40,44-47,102-104H2,1-9H3,(H2,105,141)(H2,106,142)(H2,107,145)(H,112,118)(H,113,119)(H,114,120)(H,117,147)(H,121,148)(H,122,143)(H,123,144)(H,124,146)(H,125,150)(H,126,152)(H,127,149)(H,128,155)(H,129,159)(H,130,161)(H,131,154)(H,132,156)(H,133,160)(H,134,151)(H,136,153)(H,137,157)(H,138,158)(H4,108,109,115)(H4,110,111,116)(H2,135,139,162)/t54-,55-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-,81-/m0/s1
• InChIKey: PFUQKOJVCYZLBJ-DYYZSNNQSA-N

名称和登记号

名称

• 别名: BIOTIN-LHQRRGSIKQAKVHHVKC-NH2; BIOTIN-LHQRRGSIKQAKVHHVKC-NH2 PROTEIN KINASE SUBSTRATE

登记号

• PubChem SID: 162105546
• PubChem CID: 25108765

理论计算性质

• 质子受体: 35
• 质子供体: 37
• LogD (pH = 5.5): -29.43386
• LogD (pH = 7.4): -25.971682
• Log P: -13.184148
• 摩尔折射率: 618.2652 cm^3
• 极化性: 233.70865 Å^3
• 极化表面积: 1002.33 Å^2
• 可自由旋转的化学键: 81
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 03PKS057

PROTEIN KINASE SUBSTRATE