(2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 215066
• Molecular Formular: C22H29N3O5S
• Molecular Mass: 447.54776
• Monoisotopic Mass: 447.18279204
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCCCCC(=O)N[C@@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)CCCCCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C22H29N3O5S/c1-31-12-10-17(21(28)29)23-19(26)9-3-2-6-11-24-20(27)18-13-15-7-4-5-8-16(15)14-25(18)22(24)30/h4-5,7-8,17-18H,2-3,6,9-14H2,1H3,(H,23,26)(H,28,29)/t17-,18+/m1/s1
• InChIKey: WNACZQYSHMQHPZ-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{6-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-{6-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]hexanamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164270976
• PubChem CID: 16405710

CALCULATED PROPERTIES

• Acid pKa: 4.1410136
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6064793
• LogD (pH = 7.4): -1.0915653
• Log P: 1.9811535
• Molar Refractivity: 117.6341 cm^3
• Polarizability: 45.594234 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds