CAS 23025-68-5|ANGIOTENSIN II, FRAGMENT 3-8|Angiotensin IV|2-{[1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2...

General Information

Structure

Molecular Formula

C₄₀H₅₄N₈O₈

Molecular Mass

774.90556

Exact Mass

774.40646073

Charge

InChI

InChI=1S/C40H54N8O8/c1-5-24(4)34(47-35(50)29(44-37(52)33(41)23(2)3)18-26-13-15-28(49)16-14-26)38(53)45-30(20-27-21-42-22-43-27)39(54)48-17-9-12-32(48)36(51)46-31(40(55)56)19-25-10-7-6-8-11-25/h6-8,10-11,13-16,21-24,29-34,49H,5,9,12,17-20,41H2,1-4H3,(H,42,43)(H,44,52)(H,45,53)(H,46,51)(H,47,50)(H,55,56)

InChIKey

QSBGWDDCOJYQGY-UHFFFAOYSA-N

Canonic Smiles

CCC(C(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)O)Cc1ccccc1)Cc1nc[nH]c1)NC(=O)C(NC(=O)C(C(C)C)N)Cc1ccc(cc1)O)C

Isomeric Smiles

CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.5196147

H Acceptors

H Donor

LogD (pH = 5.5)

-1.1983631

LogD (pH = 7.4)

-0.48865023

Log P

-0.5180567

Molar Refractivity

205.4805

Polarizability

80.406

Polar Surface Area

248.94

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

ANGIOTENSIN II, FRAGMENT 3-8Angiotensin IV

IUPAC name

2-{[1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

IUPAC Traditional name

2-{[1-(2-{2-[2-(2-amino-3-methylbutanamido)-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}-3-(1H-imidazol-4-yl)propanoyl)pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

Names and Identifiers

Registration numbers

CAS Number

23025-68-5

PubChem SID

162092490

PubChem CID

21918476

Registration numbers

Properties

Safety Information

Storage Condition