N-{5-amino-1-[(1-{[({2-carbamoyl-1-[(3-carbamoyl-1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamoyl]pentyl}-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide

• ChemBase编号: 103075
• 分子式: C71H110N22O18S
• 平均质量: 1591.8347
• 单一同位素质量: 1590.80891579
• SMILES: CSCCC(NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)C(CCCCN)NC(=O)C(CCC(=O)N)NC(=O)C1CCC(=O)N1)C(C)C)C(=O)N
• Canonical SMILES: NCCCCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CCSC)CC(C)C)Cc1nc[nH]c1)C(C)C)C)Cc1c[nH]c2c1cccc2)CCC(=O)N)CC(=O)N)CC(C)C)NC(=O)C(NC(=O)C1CCC(=O)N1)CCC(=O)N
• InChI: InChI=1S/C71H110N22O18S/c1-35(2)25-48(90-63(103)44(15-11-12-23-72)87-65(105)46(16-19-53(73)94)88-64(104)45-18-21-56(97)83-45)62(102)79-32-57(98)85-52(29-55(75)96)70(110)89-47(17-20-54(74)95)66(106)92-50(27-39-30-78-42-14-10-9-13-41(39)42)67(107)82-38(7)61(101)93-59(37(5)6)71(111)80-33-58(99)84-51(28-40-31-77-34-81-40)69(109)91-49(26-36(3)4)68(108)86-43(60(76)100)22-24-112-8/h9-10,13-14,30-31,34-38,43-52,59,78H,11-12,15-29,32-33,72H2,1-8H3,(H2,73,94)(H2,74,95)(H2,75,96)(H2,76,100)(H,77,81)(H,79,102)(H,80,111)(H,82,107)(H,83,97)(H,84,99)(H,85,98)(H,86,108)(H,87,105)(H,88,104)(H,89,110)(H,90,103)(H,91,109)(H,92,106)(H,93,101)
• InChIKey: DXMFSGIDMUPBCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-amino-1-[(1-{[({2-carbamoyl-1-[(3-carbamoyl-1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamoyl]pentyl}-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide
• IUPAC传统名: N-{5-amino-1-[(1-{[({2-carbamoyl-1-[(3-carbamoyl-1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-methylpropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}propyl)carbamoyl]ethyl}carbamoyl)methyl]carbamoyl}-3-methylbutyl)carbamoyl]pentyl}-2-[(5-oxopyrrolidin-2-yl)formamido]pentanediamide
• 别名: pGlu-Gln-Lys-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH2; [Lys3]-Bombesin; pyroGlu-Gln-Lys-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH₂; [Lys^3]-BOMBESIN

登记号

• CAS号: 66839-66-5
• MDL号: MFCD00167515
• PubChem SID: 162102997; 24891604
• PubChem CID: 16132913

理论计算性质

• Acid pKa: 10.143988
• 质子受体: 20
• 质子供体: 21
• LogD (pH = 5.5): -12.229305
• LogD (pH = 7.4): -11.339677
• Log P: -9.120451
• 摩尔折射率: 402.8821 cm^3
• 极化性: 158.49481 Å^3
• 极化表面积: 650.25 Å^2
• 可自由旋转的化学键: 51
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: 2-8°C
• 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

药理学性质

• 相关基因信息: human ... GRP(2922)

产品相关信息

• 纯度: ≥97% (HPLC)

详细说明

MP Biomedicals - 02150511

For antibody studies.

Sigma Aldrich - B1647

Amino Acid Sequence
Glp-Gln-Lys-Leu-Gly-Asn-Gln-Trp-Ala-Val-Gly-His-Leu-Met-NH2