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

• ChemBase ID: 214975
• Molecular Formular: C31H31N5O7
• Molecular Mass: 585.60714
• Monoisotopic Mass: 585.22234836
• 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)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H31N5O7/c32-26(37)16-15-23(30(41)42)33-27(38)24(17-19-9-3-1-4-10-19)34-28(39)25(18-20-11-5-2-6-12-20)36-29(40)21-13-7-8-14-22(21)35-31(36)43/h1-14,23-25H,15-18H2,(H2,32,37)(H,33,38)(H,34,39)(H,35,43)(H,41,42)/t23-,24-,25-/m0/s1
• InChIKey: KMXXAGHAVMAMID-SDHOMARFSA-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-phenylpropanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]butanoic acid

Database IDs

• PubChem SID: 164270885
• PubChem CID: 16405633

CALCULATED PROPERTIES

• Acid pKa: 3.7366428
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.98348093
• LogD (pH = 7.4): -0.54349893
• Log P: 2.7468927
• Molar Refractivity: 155.6967 cm^3
• Polarizability: 59.132965 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