(2S)-5-(carbamoylamino)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]pentanoic acid

• ChemBase ID: 215049
• Molecular Formular: C32H34N6O7
• Molecular Mass: 614.64836
• Monoisotopic Mass: 614.24889746
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=O)N)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C32H34N6O7/c33-31(44)34-17-9-16-24(30(42)43)35-27(39)25(18-20-10-3-1-4-11-20)36-28(40)26(19-21-12-5-2-6-13-21)38-29(41)22-14-7-8-15-23(22)37-32(38)45/h1-8,10-15,24-26H,9,16-19H2,(H,35,39)(H,36,40)(H,37,45)(H,42,43)(H3,33,34,44)/t24-,25-,26+/m0/s1
• InChIKey: KDEWIWREJCPXOZ-KKUQBAQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-(carbamoylamino)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]pentanoic acid
• IUPAC Traditional name: (2S)-5-(carbamoylamino)-2-[(2S)-2-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-phenylpropanamido]pentanoic acid

Database IDs

• PubChem SID: 164270959
• PubChem CID: 16405696

CALCULATED PROPERTIES

• Acid pKa: 3.793236
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): 1.1070882
• LogD (pH = 7.4): -0.44970927
• Log P: 2.8158176
• Molar Refractivity: 163.9158 cm^3
• Polarizability: 62.11837 Å^3
• Polar Surface Area: 200.03 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds