(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid

• ChemBase ID: 209578
• Molecular Formular: C25H26N4O5
• Molecular Mass: 462.49774
• Monoisotopic Mass: 462.19031995
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C25H26N4O5/c1-3-14(2)21(24(32)33)28-22(30)20(12-15-13-26-18-10-6-4-8-16(15)18)29-23(31)17-9-5-7-11-19(17)27-25(29)34/h4-11,13-14,20-21,26H,3,12H2,1-2H3,(H,27,34)(H,28,30)(H,32,33)/t14?,20-,21-/m0/s1
• InChIKey: WQEIPNVUCRYBFD-CWKJCNCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164265488
• PubChem CID: 16402848

CALCULATED PROPERTIES

• Acid pKa: 3.606552
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3289669
• LogD (pH = 7.4): 0.8772183
• Log P: 4.218004
• Molar Refractivity: 125.8508 cm^3
• Polarizability: 48.570644 Å^3
• Polar Surface Area: 131.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds