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

• ChemBase ID: 213264
• Molecular Formular: C30H36N4O6
• Molecular Mass: 548.63004
• Monoisotopic Mass: 548.26348489
• 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)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([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/C30H36N4O6/c1-18(2)25(27(36)31-17-20-12-14-21(15-13-20)29(38)39)33-26(35)24(16-19-8-4-3-5-9-19)34-28(37)22-10-6-7-11-23(22)32-30(34)40/h3-11,18,20-21,24-25H,12-17H2,1-2H3,(H,31,36)(H,32,40)(H,33,35)(H,38,39)/t20?,21-,24-,25-/m0/s1
• InChIKey: JOJBNSUIMIARTN-CXLHKDEOSA-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]-3-methylbutanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 4-{[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanamido]methyl}cyclohexane-1-carboxylic acid

Database IDs

• PubChem SID: 164269174
• PubChem CID: 16404960

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 3.1830235
• LogD (pH = 7.4): 1.4492958
• Log P: 4.428435
• Molar Refractivity: 148.8671 cm^3
• Polarizability: 56.780266 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds