chempirical

N-(1-Oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-L-isoleucinamide

C27H44N4O5CAS 1401708-83-5504.67 g/mol

Open in Covalent MOL file
OHNOHONHOHNH2NO
Phenol

Properties

Molecular formula
C27H44N4O5
Molar mass
504.67 g/mol
Exact mass
504.3312 Da
logP
6.26Crippen estimate
Polar surface area
162.1 Ų
H-bond donors / acceptors
6 / 5
Rotatable bonds
18
Stereocentres
S, S, Sin SMILES atom order

Identifiers

CAS number
1401708-83-5
SMILES
CCCCCC(O)=N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@H](C(O)=NCCCCCC(=N)O)[C@@H](C)CC
InChIKey
XEUVNVNAVKZSPT-JTJYXVOQSA-N
InChI
InChI=1S/C27H44N4O5/c1-4-6-8-12-24(34)30-22(18-20-13-15-21(32)16-14-20)26(35)31-25(19(3)5-2)27(36)29-17-10-7-9-11-23(28)33/h13-16,19,22,25,32H,4-12,17-18H2,1-3H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t19-,22-,25-/m0/s1

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

Names and synonyms

3 names
  • L-Isoleucinamide, N-(1-oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-
  • Dihexa
  • N-Hexanoic-Tyr-Ile-(6)aminohexanoic amide

Work with N-(1-Oxohexyl)-L-tyrosyl-N-(6-amino-6-oxohexyl)-L-isoleucinamide

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

Joro toxin112163-33-435 % similar N-Acetyl-L-tyrosinamide1948-71-635 % similar Glycyl-L-tyrosine658-79-734 % similar L-Valyl-L-tyrosine3061-91-434 % similar L-Alanyl-L-tyrosine3061-88-933 % similar N-(2-Chloroacetyl)-L-tyrosine1145-56-832 % similar N-(Phenylmethyl)hexadecanamide74058-71-232 % similar Stearamide124-26-532 % similar

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

Elsewhere

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