(2R)-2-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 214875
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: N1(C(=O)N2[C@H](C1=O)Cc1c(C2)cccc1)CCC(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCN1C(=O)[C@H]2N(C1=O)Cc1c(C2)cccc1
• InChI: InChI=1S/C25H24N4O5/c30-22(27-20(24(32)33)11-17-13-26-19-8-4-3-7-18(17)19)9-10-28-23(31)21-12-15-5-1-2-6-16(15)14-29(21)25(28)34/h1-8,13,20-21,26H,9-12,14H2,(H,27,30)(H,32,33)/t20-,21+/m1/s1
• InChIKey: USFKNIMTAXUHHL-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{3-[(10aS)-1,3-dioxo-1H,2H,3H,5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-{3-[(10aS)-1,3-dioxo-5H,10H,10aH-imidazolidino[1,5-b]isoquinolin-2-yl]propanamido}-3-(1H-indol-3-yl)propanoic acid

Database IDs

• PubChem SID: 164270785
• PubChem CID: 16405540

CALCULATED PROPERTIES

• Acid pKa: 3.6680174
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.07731278
• LogD (pH = 7.4): -1.4110621
• Log P: 1.907015
• Molar Refractivity: 122.2939 cm^3
• Polarizability: 48.07032 Å^3
• Polar Surface Area: 122.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds