(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-(2-methylpropanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-N,4-dimethylpentanamide

• ChemBase编号: 133539
• 分子式: C45H65N13O8
• 平均质量: 916.0799
• 单一同位素质量: 915.50790611
• SMILES: C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)NC)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(C)C
• Canonical SMILES: CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)C(C)C)Cc1nc[nH]c1)C)C)Cc1nc[nH]c1)CC(C)C
• InChI: InChI=1S/C45H65N13O8/c1-23(2)14-33(41(62)46-9)56-44(65)36(17-30-20-48-22-51-30)55-39(60)26(7)53-45(66)37(24(3)4)58-40(61)27(8)52-42(63)34(15-28-18-49-32-13-11-10-12-31(28)32)57-43(64)35(54-38(59)25(5)6)16-29-19-47-21-50-29/h10-13,18-27,33-37,49H,14-17H2,1-9H3,(H,46,62)(H,47,50)(H,48,51)(H,52,63)(H,53,66)(H,54,59)(H,55,60)(H,56,65)(H,57,64)(H,58,61)/t26-,27+,33+,34+,35+,36+,37+/m1/s1
• InChIKey: GRDFIRBNYAQRAT-QHOQUQLNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-(2-methylpropanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-N,4-dimethylpentanamide
• IUPAC传统名: (2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-3-(1H-imidazol-4-yl)-2-(2-methylpropanamido)propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-N,4-dimethylpentanamide
• 别名: (CH3)2CHCO-His-Trp-Ala-Val-D-Ala-His-Leu-NHCH3; ICI 216,140

登记号

• CAS号: 124001-41-8
• MDL号: MFCD00153815
• PubChem SID: 162227816
• PubChem CID: 10056636

理论计算性质

• 极化表面积: 305.95 Å^2
• 可自由旋转的化学键: 24
• 里宾斯基五规则: false
• Acid pKa: 11.549489
• 质子受体: 10
• 质子供体: 11
• LogD (pH = 5.5): -1.8512819
• LogD (pH = 7.4): -0.38724124
• Log P: -0.28666985
• 摩尔折射率: 242.0125 cm^3
• 极化性: 95.19756 Å^3

分子性质

理化性质

• 外观: white solid

安全信息

• 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

产品相关信息

• 纯度: >95%

详细说明

Sigma Aldrich - I123

Biochem/physiol Actions
Potent in vivo receptor antagonist of the bombesin/gastrin releasing peptide receptor.