(4S)-4-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-4-[(2S,3S)-3-methyl-2-(phenylformamido)pentanamido]butanoic acid; acetic acid

• ChemBase编号: 155511
• 分子式: C34H47N9O11
• 平均质量: 757.79068
• 单一同位素质量: 757.33950337
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)c1ccccc1.CC(=O)O
• Canonical SMILES: CC(=O)O.CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])CCCNC(=N)N)CCC(=O)O)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C32H43N9O9.C2H4O2/c1-3-19(2)27(40-28(45)20-8-5-4-6-9-20)31(48)39-24(15-16-26(43)44)29(46)36-18-25(42)38-23(10-7-17-35-32(33)34)30(47)37-21-11-13-22(14-12-21)41(49)50;1-2(3)4/h4-6,8-9,11-14,19,23-24,27H,3,7,10,15-18H2,1-2H3,(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,40,45)(H,43,44)(H4,33,34,35);1H3,(H,3,4)/t19-,23-,24-,27-;/m0./s1
• InChIKey: ITXQNZUGLZNGBM-PJSBSAQXSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-4-[(2S,3S)-3-methyl-2-(phenylformamido)pentanamido]butanoic acid; acetic acid
• IUPAC传统名: (4S)-4-[({[(1S)-4-carbamimidamido-1-[(4-nitrophenyl)carbamoyl]butyl]carbamoyl}methyl)carbamoyl]-4-[(2S,3S)-3-methyl-2-(phenylformamido)pentanamido]butanoic acid; acetic acid
• 别名: N-Benzoyl-Ile-Glu-Gly-Arg p-nitroanilide acetate salt

登记号

• MDL号: MFCD00133580
• PubChem SID: 162249649; 24891966
• PubChem CID: 71312147

理论计算性质

• Acid pKa: 3.693139
• 质子受体: 12
• 质子供体: 9
• LogD (pH = 5.5): -1.2915542
• LogD (pH = 7.4): -1.2860855
• Log P: -1.2861404
• 摩尔折射率: 191.4247 cm^3
• 极化性: 68.171295 Å^3
• 极化表面积: 290.52 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/22-36/37/38-41
• 安全公开号: 22-26-36
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

详细说明

Sigma Aldrich - B7020

Application
Factor Xa substrate