JKC-363

Molecular Weight：1506.72

Modify Date.: 2023-02-27 02:14

1. Names and Identifiers

1.1 Name: JKC-363
1.2 Synonyms: (Deamino-Cys11,D-2-Nal 14,Cys18)-b-MSH (11-22) amide trifluoroacetate salt (DEAMINO-CYS11,D-2-NAL14,CYS18)-BETA-MSH (11-22) AMIDE (DEAMINO-CYS11,D-ALA(2-NAPHTHYL)14,CYS18)-BETA-MSH (11-22) AMIDE [DEAMINO-CYS11, B-(2-NAPHTHYL)-D-ALA14, CYS18]-BETA-MELANOCYTE STIMULATING HORMONE AMIDE FRAGMENT 11-22 1-{[(4R,10S,13S,16S,19S,22S)-13-(3-Carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(2-naphthylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,1 1-{[(4S,10R,13S,16R,19S,22S)-13-(3-Carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(2-naphthylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,1 21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacos-4-yl]carbonyl]-L-prolyl-L-prolyl-L-lysyl- 3-MERCAPTOPROPIONYL-GLU-HIS-D-2-NAL-ARG-TRP-GLY-CYS-PRO-PRO-LYS-ASP-NH2 4,17,20,23-heptaazacyclohexacosan-4-yl]carbonyl}-L-prolyl-L-prolyl-L-lysyl-L-α-asparagine JKC 363 L-α-Asparagine, 1-[[(4R,10S,13S,16S,19S,22S)-13-[3-[(aminoiminomethyl)amino]propyl]-22-(2-carboxyethyl)-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(2-naphthalenylmethyl)-6,9,12,15,18, L-α-Asparagine, 1-[[(4S,10R,13S,16R,19S,22S)-13-[3-[(aminoiminomethyl)amino]propyl]-22-(2-carboxyethyl)-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(2-naphthalenylmethyl)-6,9,12,15,18, MPR-GLU-HIS-D-NAL(2)-ARG-TRP-GLY-CYS-PRO-PRO-LYS-ASP-NH2

1.8 Canonical Smiles: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(O)=O

1.9 Isomers Smiles: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC2=CNC3=C2C=CC=C3)C(=O)NCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(O)=O

2. Properties

3. Safety and Handling

4. Computational chemical data

Molecular Weight: 1506.72g/mol
Molecular Formula: C₆₉H₉₁N₁₉O₁₆S₂
Compound Is Canonicalized: False
XLogP3-AA: -3.8
Exact Mass: 1505.63326024
Monoisotopic Mass: 1505.63326024
Complexity: 3120
Rotatable Bond Count: 27
Hydrogen Bond Donor Count: 18
Hydrogen Bond Acceptor Count: 21
Topological Polar Surface Area: 603
Heavy Atom Count: 106
Defined Atom Stereocenter Count: 10
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB//gBgAAAAAAAAAAAAAAAAAWLFiwAwYMAAAAAAAFjB/AAAHgQQCAAADCjF3gS92PfJkgCoAzX3fACCgC2xEqAJ2aG4dJiIaPrA2bGUYAhulgLIyCe/n8KOwAACAAASAACAAAQAACQAAAAAAAAAAA==