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

• ChemBase ID: 212138
• Molecular Formular: C26H27N5O7
• Molecular Mass: 521.52188
• Monoisotopic Mass: 521.19104823
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O7/c27-21(32)14-18(24(35)30-12-6-11-19(30)25(36)37)28-22(33)20(13-15-7-2-1-3-8-15)31-23(34)16-9-4-5-10-17(16)29-26(31)38/h1-5,7-10,18-20H,6,11-14H2,(H2,27,32)(H,28,33)(H,29,38)(H,36,37)/t18-,19-,20-/m0/s1
• InChIKey: INNZRDDKBCDNKN-UFYCRDLUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268048
• PubChem CID: 16404278

CALCULATED PROPERTIES

• Acid pKa: 3.6190355
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.802422
• LogD (pH = 7.4): -2.2617857
• Log P: 1.0745707
• Molar Refractivity: 134.0118 cm^3
• Polarizability: 50.73032 Å^3
• Polar Surface Area: 179.21 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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