Endomorphin-1

C34H38N6O5CAS 189388-22-5610.72 g/mol

Open in Covalent MOL file
NOHOH2NONHNHONHONH2
AmidePhenolPrimary amine

Properties

Molecular formula
C34H38N6O5
Molar mass
610.72 g/mol
Exact mass
610.2904 Da
logP
1.67Crippen estimate
Polar surface area
183.6 Ų
H-bond donors / acceptors
6 / 6
Rotatable bonds
12
Stereocentres
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.

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Identifiers

CAS number
189388-22-5
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N
InChIKey
ZEXLJFNSKAHNFH-SYKYGTKKSA-N
InChI
InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1

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Names and synonyms

1 names
  • Endomorphin 1

Work with Endomorphin-1

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

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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