chempirical

Asp-arg-val-tyr-ile-his-pro-phe acetate salt

C52H75N13O14CAS 68521-88-01106.25 g/mol

Open in Covalent MOL file
ONHNNHONONHOHOHNOHONHONHONNH2NH2HNOOOHNH2OOH
AmideCarboxylic acidGuanidinePhenolPrimary amine

Properties

Molecular formula
C52H75N13O14
Molar mass
1106.25 g/mol
Exact mass
1105.5556 Da
logP
-1.22Crippen estimate
Polar surface area
446.1 Ų
H-bond donors / acceptors
14 / 14
Rotatable bonds
29
Stereocentres
S, S, S, S, S, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
68521-88-0
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N.CC(=O)O
InChIKey
VBTZKFAHKJXHBA-PIONDTTLSA-N
InChI
InChI=1S/C50H71N13O12.C2H4O2/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66;1-2(3)4/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55);1H3,(H,3,4)/t28-,33-,34-,35-,36-,37-,38-,40-,41-;/m0./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • Angiotensin II acetate

Work with Asp-arg-val-tyr-ile-his-pro-phe acetate salt

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Acetic acid64-19-7Free acid (2H3)Acetic (2H)acid1186-52-3Free acid, labelled Angiotensin ii4474-91-3Free base Potassium acetate127-08-2Salt Aluminium diacetate142-03-0Salt Copper(II) acetate142-71-2Salt Lead(II) acetate301-04-2Salt Calcium acetate62-54-4Salt Mercury(II) acetate1600-27-7Salt 4-Aminophenylmercuric acetate6283-24-5Salt Aluminium triacetate139-12-8Salt Basic lead acetate1335-32-6Salt

Similar compounds

Saralasin34273-10-465 % similar Dynorphin A (1-13)72957-38-157 % similar Cys-asp-pro-gly-tyr-ile-gly-ser-arg110590-60-857 % similar Thymopentin69558-55-055 % similar Vasotocin9034-50-855 % similar Apelin-13217082-58-150 % similar Hirudin (54-65) (desulfated)113274-56-950 % similar Semax80714-61-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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