(2S)-1-[(2S)-4-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 216059
• Molecular Formular: C20H26N4O5
• Molecular Mass: 402.44424
• Monoisotopic Mass: 402.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)N2[C@H](C(=O)O)CCC2)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H26N4O5/c1-12(2)10-14(18(26)23-9-5-8-16(23)19(27)28)22-20(29)24-11-17(25)21-13-6-3-4-7-15(13)24/h3-4,6-7,12,14,16H,5,8-11H2,1-2H3,(H,21,25)(H,22,29)(H,27,28)/t14-,16-/m0/s1
• InChIKey: ABGLMHPLWOWSIG-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-4-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-4-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164271969
• PubChem CID: 11876987

CALCULATED PROPERTIES

• Acid pKa: 3.7112632
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.84672886
• LogD (pH = 7.4): -2.3597095
• Log P: 0.94119644
• Molar Refractivity: 105.1528 cm^3
• Polarizability: 40.00403 Å^3
• Polar Surface Area: 119.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds