(2S)-2-{[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(methylamino)-3-phenylpropanamido]propanamido]-3-phenylpropanamido]propanamido]-4-methylpentyl]amino}-4-methylpentanamide

• ChemBase编号: 131705
• 分子式: C53H67N9O5
• 平均质量: 910.15638
• 单一同位素质量: 909.52651629
• SMILES: CC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)N)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](Cc1ccccc1)NC
• Canonical SMILES: CN[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)CN[C@H](C(=O)N)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccccc1)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C53H67N9O5/c1-33(2)24-39(32-58-44(49(54)63)25-34(3)4)59-51(65)47(28-37-30-56-42-22-14-12-20-40(37)42)62-52(66)46(27-36-18-10-7-11-19-36)60-53(67)48(29-38-31-57-43-23-15-13-21-41(38)43)61-50(64)45(55-5)26-35-16-8-6-9-17-35/h6-23,30-31,33-34,39,44-48,55-58H,24-29,32H2,1-5H3,(H2,54,63)(H,59,65)(H,60,67)(H,61,64)(H,62,66)/t39-,44-,45+,46-,47+,48+/m0/s1
• InChIKey: BFHMRHNHBXKAPC-ICXWOUFDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(methylamino)-3-phenylpropanamido]propanamido]-3-phenylpropanamido]propanamido]-4-methylpentyl]amino}-4-methylpentanamide
• IUPAC传统名: (2S)-2-{[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2S)-2-[(2R)-3-(1H-indol-3-yl)-2-[(2R)-2-(methylamino)-3-phenylpropanamido]propanamido]-3-phenylpropanamido]propanamido]-4-methylpentyl]amino}-4-methylpentanamide
• 别名: Methyl-D-Phe-D-Trp-Phe-D-Trp-Leu-psi[CH2NH]-Leu-NH2; [Methyl-D-Phe6, D-Trp7,9, Leu10-psi(CH2NH)Leu11]-Substance P Fragment 6-11

登记号

• CAS号: 152369-60-3
• MDL号: MFCD00792897
• PubChem SID: 162225982
• PubChem CID: 10350790

理论计算性质

• Acid pKa: 12.058182
• 质子受体: 7
• 质子供体: 9
• LogD (pH = 5.5): 0.7417087
• LogD (pH = 7.4): 4.1052756
• Log P: 6.284072
• 摩尔折射率: 261.4231 cm^3
• 极化性: 104.682434 Å^3
• 极化表面积: 215.13 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

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

药理学性质

• 相关基因信息: human ... TAC1(6863)

产品相关信息

• 纯度: ≥97% (HPLC)
• 主要成分: Peptide content, ~70%

详细说明

Sigma Aldrich - S3922

Biochem/physiol Actions
This substance P analog inhibited small-cell lung cancer proliferation in vitro and in vivo.