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

• ChemBase ID: 215010
• Molecular Formular: C31H32N4O6
• Molecular Mass: 556.60898
• Monoisotopic Mass: 556.23218476
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C31H32N4O6/c1-3-19(2)25(28(37)34-26(30(39)40)21-14-8-5-9-15-21)33-27(36)24(18-20-12-6-4-7-13-20)35-29(38)22-16-10-11-17-23(22)32-31(35)41/h4-17,19,24-26H,3,18H2,1-2H3,(H,32,41)(H,33,36)(H,34,37)(H,39,40)/t19?,24-,25+,26+/m1/s1
• InChIKey: HFWGWXQAJGIMAV-KDJXYMEUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270920
• PubChem CID: 16405662

CALCULATED PROPERTIES

• Acid pKa: 3.8229566
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.2703617
• LogD (pH = 7.4): 1.6986474
• Log P: 4.9503884
• Molar Refractivity: 151.9257 cm^3
• Polarizability: 57.872017 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds