(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-[(2S)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-4-methyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid

• ChemBase编号: 134309
• 分子式: C78H121N21O20
• 平均质量: 1672.92404
• 单一同位素质量: 1671.90967538
• SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(cc1)O)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)CC(C)C)Cc1ccc(cc1)O)CCC(=O)O)CC(=O)N
• InChI: InChI=1S/C78H121N21O20/c1-7-43(6)63(73(115)96-57(76(118)119)37-42(4)5)97-70(112)55(39-45-21-25-47(101)26-22-45)95-72(114)59-18-13-35-99(59)75(117)52(16-11-33-86-78(83)84)90-64(106)48(15-10-32-85-77(81)82)89-71(113)58-17-12-34-98(58)74(116)51(14-8-9-31-79)91-69(111)56(40-60(80)102)94-66(108)50(28-30-62(104)105)88-68(110)54(38-44-19-23-46(100)24-20-44)93-67(109)53(36-41(2)3)92-65(107)49-27-29-61(103)87-49/h19-26,41-43,48-59,63,100-101H,7-18,27-40,79H2,1-6H3,(H2,80,102)(H,87,103)(H,88,110)(H,89,113)(H,90,106)(H,91,111)(H,92,107)(H,93,109)(H,94,108)(H,95,114)(H,96,115)(H,97,112)(H,104,105)(H,118,119)(H4,81,82,85)(H4,83,84,86)/t43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,63-/m0/s1
• InChIKey: PCJGZPGTCUMMOT-ISULXFBGSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-[(2S)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-4-methyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-6-amino-2-[(2S)-3-carbamoyl-2-[(2S)-4-carboxy-2-[(2S)-3-(4-hydroxyphenyl)-2-[(2S)-4-methyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}pentanamido]propanamido]butanamido]propanamido]hexanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-4-methylpentanoic acid
• 别名: 神经降压素; Neurotensin

登记号

• CAS号: 58889-67-1
• MDL号: MFCD00076678
• PubChem SID: 162228586
• PubChem CID: 25077406

理论计算性质

• Acid pKa: 3.2505753
• 质子受体: 27
• 质子供体: 23
• LogD (pH = 5.5): -10.313799
• LogD (pH = 7.4): -9.8892765
• Log P: -8.738139
• 摩尔折射率: 447.9902 cm^3
• 极化性: 166.46234 Å^3
• 极化表面积: 668.69 Å^2
• 可自由旋转的化学键: 50
• 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 ... NTS(4922)

产品相关信息

• 纯度: ≥90% (HPLC)

详细说明

Sigma Aldrich - N6383

Amino Acid Sequence
Glp-Leu-Tyr-Glu-Asn-Lys-Pro-Arg-Arg-Pro-Tyr-Ile-Leu
Biochem/physiol Actions
神经递质样下丘脑肽，可降低血压、提高血管通透性以及提高小鼠胰高血糖素、葡萄糖、生长激素及催乳素的血液水平。