(3R,6S,9R,12S,15S)-3-methyl-9,12,15-tris(2-methylpropyl)-6-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone

• ChemBase ID: 126585
• Molecular Formular: C26H47N5O5
• Molecular Mass: 509.68188
• Monoisotopic Mass: 509.35771963
• SMILES: O=C1N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H]1CC(C)C)CC(C)C)C)C(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](NC(=O)[C@H](NC1=O)CC(C)C)C(C)C)C
• InChI: InChI=1S/C26H47N5O5/c1-13(2)10-18-23(33)29-19(11-14(3)4)24(34)30-20(12-15(5)6)25(35)31-21(16(7)8)26(36)27-17(9)22(32)28-18/h13-21H,10-12H2,1-9H3,(H,27,36)(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t17-,18+,19+,20-,21+/m1/s1
• InChIKey: IJSHLVSQYSNTII-IFLJBQAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,6S,9R,12S,15S)-3-methyl-9,12,15-tris(2-methylpropyl)-6-(propan-2-yl)-1,4,7,10,13-pentaazacyclopentadecane-2,5,8,11,14-pentone
• IUPAC Traditional name: chrysosporide
• Synonyms: Cyclo(D-alanyl-L-leucyl-L-leucyl-D-leucyl-L-valyl); Chrysosporide

Database IDs

• CAS Number: 916058-13-4
• PubChem SID: 162220915
• PubChem CID: 16091636
• CHEMBL: 471885
• Chemspider ID: 17250210
• Wikipedia Title: Chrysosporide

CALCULATED PROPERTIES

• Acid pKa: 10.728734
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 1.9672284
• LogD (pH = 7.4): 1.9670502
• Log P: 1.9672307
• Molar Refractivity: 136.5034 cm^3
• Polarizability: 53.98284 Å^3
• Polar Surface Area: 145.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false