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

• ChemBase ID: 215549
• Molecular Formular: C26H28N6O8
• Molecular Mass: 552.53592
• Monoisotopic Mass: 552.19686189
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O8/c27-20(33)11-10-17(22(35)30-18(25(38)39)13-21(28)34)29-23(36)19(12-14-6-2-1-3-7-14)32-24(37)15-8-4-5-9-16(15)31-26(32)40/h1-9,17-19H,10-13H2,(H2,27,33)(H2,28,34)(H,29,36)(H,30,35)(H,31,40)(H,38,39)/t17-,18-,19-/m0/s1
• InChIKey: BJNLFCZEARZVIW-FHWLQOOXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271459
• PubChem CID: 16406125

CALCULATED PROPERTIES

• Acid pKa: 3.5702477
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -2.2822356
• LogD (pH = 7.4): -3.7114336
• Log P: -0.35818827
• Molar Refractivity: 138.9353 cm^3
• Polarizability: 52.736057 Å^3
• Polar Surface Area: 231.09 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds