(2R,6S)-2-amino-6-[(4R)-4-carboxy-4-[(2S)-2-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}propanamido]propanamido]butanamido]-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoic acid

• ChemBase编号: 4285
• 分子式: C37H59N7O20
• 平均质量: 921.89926
• 单一同位素质量: 921.38148732
• SMILES: C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(=O)O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H](NC(=O)C)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)C)C(=O)O)C(=O)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@H]3CO[C@H](O3)[C@H]([C@H]2O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)CCC[C@H](C(=O)O)N)C)C)NC(=O)C)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C
• InChI: InChI=1S/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1
• InChIKey: UPFMKPIBAIPLHT-RSJSDIDPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2-amino-6-[(4R)-4-carboxy-4-[(2S)-2-[(2R)-2-{[(1R,2S,3R,4R,5R)-4-acetamido-2-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy}propanamido]propanamido]butanamido]-6-{[(1R)-1-carboxyethyl]carbamoyl}hexanoic acid
• IUPAC传统名: tat-BP
• 别名: 2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE

登记号

• PubChem SID: 160967717; 46508748
• PubChem CID: 163626

理论计算性质

JChem

• Acid pKa: 1.9199146
• 质子受体: 21
• 质子供体: 13
• LogD (pH = 5.5): -12.213169
• LogD (pH = 7.4): -15.232318
• Log P: -8.808684
• 摩尔折射率: 205.481 cm^3
• 极化性: 83.20587 Å^3
• 极化表面积: 419.36 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.41
• LOG S: -2.34
• 溶解度: 4.18e+00 g/l

详细说明

DrugBank - DB04736

Drug information: experimental