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

• ChemBase ID: 215528
• Molecular Formular: C28H33N5O7
• Molecular Mass: 551.59092
• Monoisotopic Mass: 551.23799842
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CCC(=O)N)C
• InChI: InChI=1S/C28H33N5O7/c1-16(2)14-21(27(38)39)31-24(35)20(12-13-23(29)34)30-25(36)22(15-17-8-4-3-5-9-17)33-26(37)18-10-6-7-11-19(18)32-28(33)40/h3-11,16,20-22H,12-15H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)(H,32,40)(H,38,39)/t20-,21-,22-/m0/s1
• InChIKey: FWHYMNNOYGWPIT-FKBYEOEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-4-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]butanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164271438
• PubChem CID: 16406106

CALCULATED PROPERTIES

• Acid pKa: 3.8232434
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.66492033
• LogD (pH = 7.4): -0.90693015
• Log P: 2.3446765
• Molar Refractivity: 144.7513 cm^3
• Polarizability: 55.09957 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