4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase ID: 215273
• Molecular Formular: C31H38N4O6
• Molecular Mass: 562.65662
• Monoisotopic Mass: 562.27913496
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NCC1CC[C@@H](C(=O)O)CC1)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)NCC1CC[C@H](CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C31H38N4O6/c1-19(2)16-25(27(36)32-18-21-12-14-22(15-13-21)30(39)40)33-28(37)26(17-20-8-4-3-5-9-20)35-29(38)23-10-6-7-11-24(23)34-31(35)41/h3-11,19,21-22,25-26H,12-18H2,1-2H3,(H,32,36)(H,33,37)(H,34,41)(H,39,40)/t21?,22-,25-,26-/m0/s1
• InChIKey: QBXTWRTXUYHOGT-QFOUJXTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-methylpentanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164271183
• PubChem CID: 16405885

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.5496383
• LogD (pH = 7.4): 1.8159113
• Log P: 4.79505
• Molar Refractivity: 153.5451 cm^3
• Polarizability: 58.61514 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