CAS 3554-92-4|tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-3-methylbutyl)carbamate|tert-butyl N-(1-{[1-({4-carbami...

基本信息

化学结构

分子式

C₃₁H₄₇N₇O₈

分子量

645.74698

精确质量

645.3486115

电荷

InChI

InChI=1S/C31H47N7O8/c1-16(2)13-22(37-30(44)46-31(5,6)7)27(42)38-25(18(4)39)28(43)36-21(9-8-12-34-29(32)33)26(41)35-19-10-11-20-17(3)14-24(40)45-23(20)15-19/h10-11,14-16,18,21-22,25,39H,8-9,12-13H2,1-7H3,(H,35,41)(H,36,43)(H,37,44)(H,38,42)(H4,32,33,34)

InChIKey

FYFOYUJBUKFPIP-UHFFFAOYSA-N

Canonic Smiles

CC(CC(C(=O)NC(C(=O)NC(C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCCNC(=N)N)C(O)C)NC(=O)OC(C)(C)C)C

Isomeric Smiles

CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1

计算属性

JChem

Acid pKa

11.929779

质子受体

质子供体

LogD (pH = 5.5)

-1.3176808

LogD (pH = 7.4)

-1.3110975

Log P

0.5372207

摩尔折射率

181.0769

极化性

65.47831

极化表面积

234.06

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

tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-3-methylbutyl)carbamate

IUPAC传统名

tert-butyl N-(1-{[1-({4-carbamimidamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butyl}carbamoyl)-2-hydroxypropyl]carbamoyl}-3-methylbutyl)carbamate

别名

N-α-t-BOC-L-LEU-L-THR-L-ARG-4-METHYLCOUMARYL-7-AMIDE

名称和标识

数据登录号

CAS号

3554-92-4

PubChem CID

12814349

PubChem SID

162090367