CAS 38280-52-3|LH-RH Fragment 3-10|Trp-Ser-Tyr-Gly-Leu-Arg-Pro-Gly-NH2|Luteinizing hormone releasing hormone Fragment 3-10|2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido}-3-(...

基本信息

化学结构

分子式

C₄₄H₆₃N₁₃O₁₀

分子量

934.05212

精确质量

933.48208528

电荷

InChI

InChI=1S/C44H63N13O10/c1-24(2)17-32(40(64)54-31(9-5-15-49-44(47)48)43(67)57-16-6-10-35(57)42(66)51-21-36(46)60)53-37(61)22-52-39(63)33(18-25-11-13-27(59)14-12-25)55-41(65)34(23-58)56-38(62)29(45)19-26-20-50-30-8-4-3-7-28(26)30/h3-4,7-8,11-14,20,24,29,31-35,50,58-59H,5-6,9-10,15-19,21-23,45H2,1-2H3,(H2,46,60)(H,51,66)(H,52,63)(H,53,61)(H,54,64)(H,55,65)(H,56,62)(H4,47,48,49)

InChIKey

UZNYJFMJOOAZQC-UHFFFAOYSA-N

Canonic Smiles

OCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)N

Isomeric Smiles

CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)CNC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)N

计算属性

JChem

Acid pKa

9.504799

质子受体

质子供体

LogD (pH = 5.5)

-8.118679

LogD (pH = 7.4)

-6.183471

Log P

-4.0795083

摩尔折射率

253.0511

极化性

95.21115

极化表面积

382.17

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

别名

LH-RH Fragment 3-10Trp-Ser-Tyr-Gly-Leu-Arg-Pro-Gly-NH2Luteinizing hormone releasing hormone Fragment 3-10

IUPAC传统名

2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido}-3-(4-hydroxyphenyl)propanamido)acetamido]-N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-4-methylpentanamide

IUPAC标准名

2-[2-(2-{2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido}-3-(4-hydroxyphenyl)propanamido)acetamido]-N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-4-methylpentanamide

名称和标识

数据登录号

PubChem SID

162225755

PubChem CID

14827453

CAS号

38280-52-3

数据登录号

化合物性质