H 1356

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 2
Total Number of Articles : 5
PubChem 5491959
Molecular Formula

C55H88N14O15S2

SMILES

C[C@@H](C(=O)N[C@@H](CC12C=CC3(C(C1S2)S3)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N5CCC[C@H]5C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C=O)C(=O)N[C@@H](C)C(=O)O)N

InChI

InChI=1S/C55H88N14O15S2/c1-27(2)24-35(65-50(79)39-17-12-22-68(39)51(80)31(6)61-43(72)29(4)59-47(76)36(66-42(71)28(3)58)25-54-18-19-55(84)41(86-55)40(54)85-54)46(75)64-34(15-9-11-21-57)52(81)69-23-13-16-38(69)49(78)60-30(5)44(73)63-33(14-8-10-20-56)45(74)67-37(26-70)48(77)62-32(7)53(82)83/h18-19,26-41,84H,8-17,20-25,56-58H2,1-7H3,(H,59,76)(H,60,78)(H,61,72)(H,62,77)(H,63,73)(H,64,75)(H,65,79)(H,66,71)(H,67,74)(H,82,83)/t28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40?,41?,54?,55?/m0/s1

synonyms
  • JB-1 peptide
  • 147819-32-7
  • Cys-Tyr-Ala-Ala-Pro-Leu-Lys-Pro-Ala-Lys-Ser-Cys disulfide
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Properties
Property Value
MW 1249.5 g/mol
HBD 14
HBA 20
Rotatable Bond Count 34
Exact Mass 1248.59950050 g/mol
Monoisotopic Mass 1248.59950050 g/mol
Heavy Atom Count 86
Isotope Atom Count 0
Atom Stereo Count 16
Covalent Unit Count 1
Complexity 2580
xlogp -4.7
Topological Polar Surface Area 506