(2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]butanoic acid

• ChemBase ID: 214861
• Molecular Formular: C28H33N5O7
• Molecular Mass: 551.59092
• Monoisotopic Mass: 551.23799842
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C28H33N5O7/c1-3-16(2)23(25(36)30-20(27(38)39)13-14-22(29)34)32-24(35)21(15-17-9-5-4-6-10-17)33-26(37)18-11-7-8-12-19(18)31-28(33)40/h4-12,16,20-21,23H,3,13-15H2,1-2H3,(H2,29,34)(H,30,36)(H,31,40)(H,32,35)(H,38,39)/t16?,20-,21-,23-/m0/s1
• InChIKey: QPCWNMPEKAEJMW-BOLZHIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]butanoic acid

Database IDs

• PubChem SID: 164270771
• PubChem CID: 16405530

CALCULATED PROPERTIES

• Acid pKa: 3.8231874
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.74281996
• LogD (pH = 7.4): -0.82900333
• Log P: 2.42263
• Molar Refractivity: 144.6743 cm^3
• Polarizability: 55.09957 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds