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

• ChemBase ID: 214920
• Molecular Formular: C31H30N4O6
• Molecular Mass: 554.5931
• Monoisotopic Mass: 554.2165347
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)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)Cc1ccccc1
• InChI: InChI=1S/C31H30N4O6/c36-27(32-24(30(39)40)18-20-10-3-1-4-11-20)25-16-9-17-34(25)29(38)26(19-21-12-5-2-6-13-21)35-28(37)22-14-7-8-15-23(22)33-31(35)41/h1-8,10-15,24-26H,9,16-19H2,(H,32,36)(H,33,41)(H,39,40)/t24-,25-,26-/m0/s1
• InChIKey: KSILDCMGZRRWHH-GSDHBNRESA-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-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270830
• PubChem CID: 16405582

CALCULATED PROPERTIES

• Log P: 4.1796517
• Molar Refractivity: 150.7732 cm^3
• Polarizability: 57.1554 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 3.8296416
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.506079
• LogD (pH = 7.4): 0.9310886

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds