(2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanoic acid

• ChemBase ID: 212524
• Molecular Formular: C27H30N4O6
• Molecular Mass: 506.5503
• Monoisotopic Mass: 506.2165347
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CCC1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C27H30N4O6/c1-16(2)22(26(35)36)29-23(32)20-13-8-14-30(20)25(34)21(15-17-9-4-3-5-10-17)31-24(33)18-11-6-7-12-19(18)28-27(31)37/h3-7,9-12,16,20-22H,8,13-15H2,1-2H3,(H,28,37)(H,29,32)(H,35,36)/t20-,21-,22-/m0/s1
• InChIKey: UKGGRHCSQHWUHP-FKBYEOEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanoic acid

Database IDs

• PubChem SID: 164268434
• PubChem CID: 16404510

CALCULATED PROPERTIES

• Acid pKa: 3.8356879
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7430849
• LogD (pH = 7.4): 0.16514741
• Log P: 3.4108205
• Molar Refractivity: 135.1498 cm^3
• Polarizability: 51.280003 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds