chempirical

Acetyl hexapeptide-3

C35H62N14O11SCAS 616204-22-9887.03 g/mol

Open in Covalent MOL file
ONHOHONHOHOONHSONHOH2NONHNH2NNH2ONHNNH2NH2OH2N
AlkeneAmideCarboxylic acidGuanidineSecondary amineSulfide

Properties

Molecular formula
C35H62N14O11S
Molar mass
887.03 g/mol
Exact mass
886.4443 Da
logP
-4.76Crippen estimate
Polar surface area
447.1 Ų
H-bond donors / acceptors
14 / 13
Rotatable bonds
33
Stereocentres
S, S, S, S, S, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 106 ECHA notifiers. Aggregated from 106 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
616204-22-9
SMILES
CC(=O)N[C@@H](CCC(=O)O)C(=C)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N
InChIKey
AJLNZWYOJAWBCR-OOPVGHQCSA-N
InChI
InChI=1S/C35H62N14O11S/c1-18(20(45-19(2)50)9-12-27(52)53)44-23(10-13-28(54)55)31(58)49-25(14-17-61-3)33(60)48-24(8-11-26(36)51)32(59)47-22(7-5-16-43-35(40)41)30(57)46-21(29(37)56)6-4-15-42-34(38)39/h20-25,44H,1,4-17H2,2-3H3,(H2,36,51)(H2,37,56)(H,45,50)(H,46,57)(H,47,59)(H,48,60)(H,49,58)(H,52,53)(H,54,55)(H4,38,39,42)(H4,40,41,43)/t20-,21-,22-,23-,24-,25-/m0/s1

Weigh it out

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

Names and synonyms

1 names
  • Argireline

Work with Acetyl hexapeptide-3

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

Similar compounds

N-Acetyl-L-alpha-glutamyl-L-alpha-glutamyl-L-methionyl-L-glutaminyl-L-arginyl-L-arginyl-L-alanyl-L-alpha-asparagine868844-74-077 % similar Etelcalcetide1262780-97-148 % similar (S)-2-Acetamido-5-guanidinopentanoic acid dihydrate210545-23-641 % similar Tb500885340-08-940 % similar Substance P33507-63-040 % similar Acetyl hexapeptide 381400634-44-740 % similar Met-glu-his-phe-arg-trp-gly4037-01-838 % similar Rigin77727-17-437 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook