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

• ChemBase ID: 211006
• Molecular Formular: C25H25N5O6
• Molecular Mass: 491.4959
• Monoisotopic Mass: 491.18048355
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2)C)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C25H25N5O6/c1-13(21(31)28-14(2)24(34)35)27-22(32)20(11-15-12-26-18-9-5-3-7-16(15)18)30-23(33)17-8-4-6-10-19(17)29-25(30)36/h3-10,12-14,20,26H,11H2,1-2H3,(H,27,32)(H,28,31)(H,29,36)(H,34,35)/t13-,14+,20-/m0/s1
• InChIKey: ZLAZNVPHQKUBBK-MNVSYLFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266916
• PubChem CID: 16403603

CALCULATED PROPERTIES

• Acid pKa: 3.6685328
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.5202176
• LogD (pH = 7.4): -0.96850586
• Log P: 2.3494215
• Molar Refractivity: 129.5516 cm^3
• Polarizability: 49.82162 Å^3
• Polar Surface Area: 160.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds