Glycylserylasparaginyllysylglycylalanylisoleucylisoleucylglycylleucylmethionine

C45H81N13O14SCAS 131602-53-41060.28 g/mol

Open in Covalent MOL file
ONHONHONHONHSOOHNHONHONHONH2NHOOH2NNHOHONHONH2
AlcoholAmideCarboxylic acidPrimary amineSulfide

Properties

Molecular formula
C45H81N13O14S
Molar mass
1060.28 g/mol
Exact mass
1059.5747 Da
logP
-4.95Crippen estimate
Polar surface area
443.7 Ų
H-bond donors / acceptors
15 / 16
Rotatable bonds
37

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
131602-53-4
SMILES
CCC(C)C(C(=O)NC(C(C)CC)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)NC(=O)C(C)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)CN
InChIKey
WIHBNMPFWRHGDF-UHFFFAOYSA-N
InChI
InChI=1S/C45H81N13O14S/c1-9-24(5)36(43(69)50-21-35(63)52-29(17-23(3)4)40(66)55-28(45(71)72)14-16-73-8)58-44(70)37(25(6)10-2)57-38(64)26(7)51-34(62)20-49-39(65)27(13-11-12-15-46)54-41(67)30(18-32(48)60)56-42(68)31(22-59)53-33(61)19-47/h23-31,36-37,59H,9-22,46-47H2,1-8H3,(H2,48,60)(H,49,65)(H,50,69)(H,51,62)(H,52,63)(H,53,61)(H,54,67)(H,55,66)(H,56,68)(H,57,64)(H,58,70)(H,71,72)

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Names and synonyms

1 names
  • Amyloid beta-protein (human, 25-35) trifluoroacetate

Work with Glycylserylasparaginyllysylglycylalanylisoleucylisoleucylglycylleucylmethionine

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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