CAS 5649-07-0|[Val<sup>5</sup>]-ANGIOTENSIN II</sup></sup>|3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-...

General Information

Structure

Molecular Formula

C₄₉H₆₉N₁₃O₁₂

Molecular Mass

1032.15206

Exact Mass

1031.51886471

Charge

InChI

InChI=1S/C49H69N13O12/c1-26(2)39(60-42(67)33(12-8-18-54-49(51)52)56-41(66)32(50)23-38(64)65)45(70)57-34(20-29-14-16-31(63)17-15-29)43(68)61-40(27(3)4)46(71)58-35(22-30-24-53-25-55-30)47(72)62-19-9-13-37(62)44(69)59-36(48(73)74)21-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,63H,8-9,12-13,18-23,50H2,1-4H3,(H,53,55)(H,56,66)(H,57,70)(H,58,71)(H,59,69)(H,60,67)(H,61,68)(H,64,65)(H,73,74)(H4,51,52,54)

InChIKey

NLPUTBDZNNXHCO-UHFFFAOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

3.1388934

H Acceptors

H Donor

LogD (pH = 5.5)

-5.954675

LogD (pH = 7.4)

-5.2793083

Log P

-5.306839

Molar Refractivity

274.9355

Polarizability

103.087975

Polar Surface Area

406.34

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

[Val⁵]-ANGIOTENSIN IIAsp-Arg-Val-Tyr-Val-His-Pro-Phe

IUPAC name

3-amino-3-({4-carbamimidamido-1-[(1-{[1-({1-[(1-{2-[(1-carboxy-2-phenylethyl)carbamoyl]pyrrolidin-1-yl}-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)carbamoyl]-2-methylpropyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-methylpropyl)carbamoyl]butyl}carbamoyl)propanoic acid

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

5649-07-0

PubChem SID

162090434

PubChem CID

14523731

Registration numbers

Properties

Product Information