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

• ChemBase ID: 211442
• Molecular Formular: C27H29N5O7
• Molecular Mass: 535.54846
• Monoisotopic Mass: 535.20669829
• 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)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[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/C27H29N5O7/c28-22(33)13-12-19(25(36)31-14-6-11-20(31)26(37)38)29-23(34)21(15-16-7-2-1-3-8-16)32-24(35)17-9-4-5-10-18(17)30-27(32)39/h1-5,7-10,19-21H,6,11-15H2,(H2,28,33)(H,29,34)(H,30,39)(H,37,38)/t19-,20-,21-/m0/s1
• InChIKey: JOLAMJWIIUJAJL-ACRUOGEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267352
• PubChem CID: 16403870

CALCULATED PROPERTIES

• Acid pKa: 3.6779265
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.45690736
• LogD (pH = 7.4): -1.9510547
• Log P: 1.3632318
• Molar Refractivity: 138.7668 cm^3
• Polarizability: 52.557762 Å^3
• Polar Surface Area: 179.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds