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

• ChemBase ID: 211304
• Molecular Formular: C26H27N5O7
• Molecular Mass: 521.52188
• Monoisotopic Mass: 521.19104823
• 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(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(O)C
• InChI: InChI=1S/C26H27N5O7/c1-13(22(33)30-21(14(2)32)25(36)37)28-23(34)20(11-15-12-27-18-9-5-3-7-16(15)18)31-24(35)17-8-4-6-10-19(17)29-26(31)38/h3-10,12-14,20-21,27,32H,11H2,1-2H3,(H,28,34)(H,29,38)(H,30,33)(H,36,37)/t13-,14?,20-,21-/m0/s1
• InChIKey: JZZOGGANLSAZTC-IMSILIBVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267214
• PubChem CID: 16403787

CALCULATED PROPERTIES

• Acid pKa: 3.5965087
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.17963943
• LogD (pH = 7.4): -1.6252213
• Log P: 1.7190866
• Molar Refractivity: 135.5141 cm^3
• Polarizability: 52.30924 Å^3
• Polar Surface Area: 180.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds