(2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-[(3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-ylformamido]pentanediamide; trifluoroacetic acid

• ChemBase编号: 154388
• 分子式: C58H80F3N15O11
• 平均质量: 1220.3449096
• 单一同位素质量: 1219.61138312
• SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)CN[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]1Cc2c3ccccc3[nH]c2CN1.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC(C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1NCc2c(C1)c1ccccc1[nH]2)CCC(=O)N)C)CN[C@H](C(=O)N)CC(C)C)C
• InChI: InChI=1S/C56H79N15O9.C2HF3O2/c1-29(2)18-35(25-61-42(50(58)74)19-30(3)4)66-55(79)45(21-34-24-59-28-64-34)68-48(73)27-63-56(80)49(31(5)6)71-51(75)32(7)65-54(78)44(20-33-23-60-39-14-10-8-12-36(33)39)70-52(76)41(16-17-47(57)72)69-53(77)43-22-38-37-13-9-11-15-40(37)67-46(38)26-62-43;3-2(4,5)1(6)7/h8-15,23-24,28-32,35,41-45,49,60-62,67H,16-22,25-27H2,1-7H3,(H2,57,72)(H2,58,74)(H,59,64)(H,63,80)(H,65,78)(H,66,79)(H,68,73)(H,69,77)(H,70,76)(H,71,75);(H,6,7)/t32-,35-,41-,42-,43+,44-,45-,49-;/m0./s1
• InChIKey: ZHNRKEKBKBWCMF-RWWZSYIDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-[(3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-ylformamido]pentanediamide; trifluoroacetic acid
• IUPAC传统名: (2S)-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(2S)-1-{[(1S)-1-carbamoyl-3-methylbutyl]amino}-4-methylpentan-2-yl]carbamoyl}-2-(3H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]-2-[(3R)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-3-ylformamido]pentanediamide; trifluoroacetic acid
• 别名: (3R)-2,3,4,9-Tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl-L-glutaminyl-L-tryptophyl-L-alanyl-L-valylglycyl-L-histidyl-L-leucyl-Ψ(CH2-NH)-L-Leucinamide triflouroacetate salt, (D-Tpi6, Leu13Ψ(CH2-NH)-Leu14)bombesin (6-14), D-Tpi-Gln-Trp-Ala-Val-Gly-His-Y(CH2-NH)-Leu-NH2 trifluoroacetate salt trifluoroacetate salt; (D-Tpi6, Leu13 Ψ(CH2-NH)-Leu14)bombesin (6-14); D-Tpi-Gln-Trp-Ala-Val-Gly-His-Leu-Y(CH2-NH)-Leu-NH2 trifluoroacetate salt; RC-3095

登记号

• CAS号: 138147-78-1
• MDL号: MFCD07366644
• PubChem SID: 24899418; 162248527
• PubChem CID: 16219940

理论计算性质

• Acid pKa: 11.674399
• 质子受体: 12
• 质子供体: 14
• LogD (pH = 5.5): -5.6430273
• LogD (pH = 7.4): -2.0431764
• Log P: -0.5791158
• 摩尔折射率: 297.1854 cm^3
• 极化性: 118.108 Å^3
• 极化表面积: 374.2 Å^2
• 可自由旋转的化学键: 31
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: white to tan semisolid

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C56H79N15O9 · xC2HF3O2

详细说明

Sigma Aldrich - R9653

Amino Acid Sequence
(D-TPI6, LEU13 y(CH2-NH)-LEU14)BOMBESIN (6-14)
Biochem/physiol Actions
RC-3095 is a potent BB2 (GRP-preferring) bombesin receptor antagonist.
包装
Air sensitive