(2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]-2-[(2S)-3-(4-carbamimidamidophenyl)-2-[(2S)-3-(4-fluorophenyl)-2-(3-phenylprop-2-enamido)propanamido]propanamido]-4-methylpentanamide; trifluoroacetic acid

• ChemBase编号: 154565
• 分子式: C48H65F4N15O8
• 平均质量: 1056.1190128
• 单一同位素质量: 1055.507667
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](Cc1ccc(cc1)NC(=N)N)NC(=O)[C@H](Cc1ccc(cc1)F)NC(=O)/C=C/c1ccccc1.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)F)NC(=O)/C=C/c1ccccc1)Cc1ccc(cc1)NC(=N)N)CC(C)C
• InChI: InChI=1S/C46H64FN15O6.C2HF3O2/c1-27(2)24-35(41(66)60-34(11-7-23-56-45(51)52)40(65)59-33(39(48)64)10-6-22-55-44(49)50)61-43(68)37(26-30-14-19-32(20-15-30)57-46(53)54)62-42(67)36(25-29-12-17-31(47)18-13-29)58-38(63)21-16-28-8-4-3-5-9-28;3-2(4,5)1(6)7/h3-5,8-9,12-21,27,33-37H,6-7,10-11,22-26H2,1-2H3,(H2,48,64)(H,58,63)(H,59,65)(H,60,66)(H,61,68)(H,62,67)(H4,49,50,55)(H4,51,52,56)(H4,53,54,57);(H,6,7)/t33-,34-,35-,36-,37-;/m0./s1
• InChIKey: SJMXBLXVDRNKPX-DTGTVKRLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]-2-[(2S)-3-(4-carbamimidamidophenyl)-2-[(2S)-3-(4-fluorophenyl)-2-(3-phenylprop-2-enamido)propanamido]propanamido]-4-methylpentanamide; trifluoroacetic acid
• IUPAC传统名: (2S)-N-[(1S)-4-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]-2-[(2S)-3-(4-carbamimidamidophenyl)-2-[(2S)-3-(4-fluorophenyl)-2-(3-phenylprop-2-enamido)propanamido]propanamido]-4-methylpentanamide; trifluoroacetic acid
• 别名: 4-Fluoro-N-[(2E)-1-oxo-3-phenyl-2-propen-1-yl]-L-phenylalanyl-4-[(aminoiminomethyl)amino]-L-phenylalanyl-L-leucyl-L-arginyl-L-argininamide; trans-Cinnamoyl-F(f)-F(Gn)-L-R-R-amide; BMS-200261 trifluoroacetate

登记号

• MDL号: MFCD16875418
• PubChem SID: 162248703
• PubChem CID: 71311903

理论计算性质

• Acid pKa: 11.368145
• 质子受体: 15
• 质子供体: 15
• LogD (pH = 5.5): -6.734229
• LogD (pH = 7.4): -6.5635586
• Log P: -0.15702352
• 摩尔折射率: 287.4825 cm^3
• 极化性: 96.92682 Å^3
• 极化表面积: 374.29 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: >1 mg/mL
• 外观: white powder

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: nwg
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37/39
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C46H64FN15O6 · xC2HF3O2

详细说明

Sigma Aldrich - B4188

Biochem/physiol Actions
BMS-200261 trifluoroacetate is a potent and selective PAR1 antagonist.