GEKG peptide

C₁₅H₂₇N₅O₇CAS 960608-17-7389.41 g/mol

Open in Covalent MOL file

Amide Carboxylic acid Primary amine

Properties

Molecular formula: C₁₅H₂₇N₅O₇
Molar mass: 389.41 g/mol
Exact mass: 389.1910 Da
logP: -2.89Crippen estimate
Polar surface area: 213.9 Å²
H-bond donors / acceptors: 7 / 7
Rotatable bonds: 14
Stereocentres: 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

960608-17-7

SMILES

C(CCN)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CN

InChIKey

CUVSTAMIHSSVKL-UWVGGRQHSA-N

InChI

InChI=1S/C15H27N5O7/c16-6-2-1-3-9(14(26)18-8-13(24)25)20-15(27)10(4-5-12(22)23)19-11(21)7-17/h9-10H,1-8,16-17H2,(H,18,26)(H,19,21)(H,20,27)(H,22,23)(H,24,25)/t9-,10-/m0/s1

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 11.50 (br s, 1H), 11.50 (br s, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 5.90 (br d, J = 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.73 (td, J = 7.0, 5.0 Hz, 1H), 4.17 (d, J = 5.0 Hz, 2H), 3.44 (s, 2H), 2.68 (t, J = 7.0 Hz, 2H), 2.38 (t, J = 7.0 Hz, 2H), 2.10 (q, J = 7.0 Hz, 2H), 1.80 (q, J = 7.0 Hz, 2H), 1.51 (quint, J = 7.0 Hz, 2H), 1.27 (quint, J = 7.0 Hz, 2H), 1.20 (br s, 2H), 1.20 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 180.3, 178.0, 172.1, 172.1, 172.1, 57.3, 56.7, 44.7, 43.1, 42.3, 34.2, 33.7, 29.3, 28.0, 21.3.

[M + H]+

[M + H]+ Calcd for C15H28N5O7 390.1983

[M + Na]+

[M + Na]+ Calcd for C15H27N5NaO7 412.1803

[M − H]−

[M − H]− Calcd for C15H26N5O7 388.1838

Elemental analysis

Anal. Calcd for C15H27N5O7: C, 46.27; H, 6.99; N, 17.98.

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

Names and synonyms

1 name

Tetrapeptide-21

Work with GEKG peptide

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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