CAS 87096-84-2|2-(2-aminoacetamido)-N-(1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-hydr...

基本信息

化学结构

分子式

C₅₂H₇₃N₁₅O₁₂S

分子量

1132.29432

精确质量

1131.52838385

电荷

InChI

InChI=1S/C52H73N15O12S/c1-27(2)17-36(64-51(78)40(21-41(54)69)61-42(70)22-53)48(75)66-38(19-31-23-57-34-14-10-9-13-33(31)34)47(74)60-28(3)46(73)67-44(29(4)68)52(79)58-25-43(71)62-39(20-32-24-56-26-59-32)50(77)65-37(18-30-11-7-6-8-12-30)49(76)63-35(45(55)72)15-16-80-5/h6-14,23-24,26-29,35-40,44,57,68H,15-22,25,53H2,1-5H3,(H2,54,69)(H2,55,72)(H,56,59)(H,58,79)(H,60,74)(H,61,70)(H,62,71)(H,63,76)(H,64,78)(H,65,77)(H,66,75)(H,67,73)

InChIKey

YPFNACALNKVZNK-UHFFFAOYSA-N

Canonic Smiles

CSCCC(C(=O)N)NC(=O)C(NC(=O)C(Cc1nc[nH]c1)NC(=O)CNC(=O)C(C(O)C)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(NC(=O)CN)CC(=O)N)CC(C)C)C)Cc1ccccc1

Isomeric Smiles

CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)N)NC(=O)CN)C(C)O)C(=O)N

计算属性

JChem

Acid pKa

11.379384

质子受体

质子供体

LogD (pH = 5.5)

-7.672699

LogD (pH = 7.4)

-5.51987

Log P

-4.884834

摩尔折射率

291.4769

极化性

114.68879

极化表面积

438.8

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

2-(2-aminoacetamido)-N-(1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl)butanediamide 2-(2-aminoacetamido)-N-(1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(1H-imidazol-5-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl)butanediamide

IUPAC传统名

2-(2-aminoacetamido)-N-(1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(1H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl)butanediamide 2-(2-aminoacetamido)-N-(1-{[1-({1-[(1-{[({1-[(1-{[1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-2-phenylethyl)carbamoyl]-2-(3H-imidazol-4-yl)ethyl}carbamoyl)methyl]carbamoyl}-2-hydroxypropyl)carbamoyl]ethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl)butanediamide

别名

NEUROMEDIN BGly-Asn-Leu-Trp-Ala-Thr-Gly-His-Phe-Met-NH₂Neuromedin B

名称和标识

数据登录号

CAS号

PubChem SID

MDL号

PubChem CID

数据登录号

化合物性质

产品相关信息

质检报告

下载链接

纯度

≥90% (HPLC)

安全信息

保存条件

-20°C

MSDS下载

下载链接

保存温度

-20°C

德国WGK号

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Sigma Aldrich

N3762

Amino Acid Sequence
Gly-Asn-Leu-Trp-Ala-Thr-Gly-His-Phe-Met-NH2
Biochem/physiol Actions
Bombesin-like peptide that is present in the mammalian central nervous system and gastrointestinal tract that has been implicated in the control of food intake, smooth muscle contraction, and thermoregulation. It is also an autocrine growth factor in non-small cell lung cancer.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N3762.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

描述信息

参考文献

PubChem文献

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参考文献

生物活性

PubChem BioAssay

生物活性

导航

基本信息

计算属性