2-amino-3-[({2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}carbamoyl)oxy]propyl N-{2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}carbamate

• ChemBase编号: 2614
• 分子式: C63H91N15O26
• 平均质量: 1474.48154
• 单一同位素质量: 1473.62596811
• SMILES: NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O)COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(cc(c2)[N+](=O)[O-])C(=O)NCCCN2CCN(CC2)CCCNC2=C(C(=O)C2=O)NCCNC(=O)OCC(COC(=O)NCCNC2=C(C(=O)C2=O)NCCCN2CCN(CC2)CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2)[N+](=O)[O-])N)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t42-,43-,48-,49-,54+,55+,56-,57-,60-,61-/m1/s1
• InChIKey: HQTVCYHBYUXJDJ-KMSHGZCPSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-[({2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}carbamoyl)oxy]propyl N-{2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]ethyl}carbamate
• IUPAC传统名: @BV3
• 别名: BV3

登记号

• PubChem SID: 46507889; 160966063
• PubChem CID: 46936523

理论计算性质

JChem

• 质子受体: 33
• 质子供体: 17
• LogD (pH = 5.5): -13.0914135
• LogD (pH = 7.4): -8.301301
• Log P: -6.4567704
• 摩尔折射率: 365.6324 cm^3
• 极化性: 139.46445 Å^3
• 极化表面积: 580.64 Å^2
• 可自由旋转的化学键: 42
• 里宾斯基五规则: false
• Acid pKa: 12.00967

ALOGPS 2.1

• Log P: -0.34
• LOG S: -3.6
• 溶解度: 3.74e-01 g/l

详细说明

DrugBank - DB02903

Drug information: experimental