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

• ChemBase ID: 215130
• Molecular Formular: C29H33N5O7
• Molecular Mass: 563.60162
• Monoisotopic Mass: 563.23799842
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC1CC[C@@H](C(=O)O)CC1)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)NCC1CC[C@H](CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C29H33N5O7/c30-24(35)15-22(25(36)31-16-18-10-12-19(13-11-18)28(39)40)32-26(37)23(14-17-6-2-1-3-7-17)34-27(38)20-8-4-5-9-21(20)33-29(34)41/h1-9,18-19,22-23H,10-16H2,(H2,30,35)(H,31,36)(H,32,37)(H,33,41)(H,39,40)/t18?,19-,22-,23-/m0/s1
• InChIKey: GNPOXADDBYDJAI-IUVWEZNMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271040
• PubChem CID: 16405765

CALCULATED PROPERTIES

• Acid pKa: 4.2777357
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.84677356
• LogD (pH = 7.4): -0.886957
• Log P: 2.0921853
• Molar Refractivity: 147.7291 cm^3
• Polarizability: 56.21581 Å^3
• Polar Surface Area: 188.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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