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

• ChemBase ID: 215807
• 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)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H26N4O5/c1-3-12(2)17(18(26)23-10-6-9-15(23)19(27)28)22-20(29)24-11-16(25)21-13-7-4-5-8-14(13)24/h4-5,7-8,12,15,17H,3,6,9-11H2,1-2H3,(H,21,25)(H,22,29)(H,27,28)/t12?,15-,17-/m0/s1
• InChIKey: YPHAYFLTWWLPTN-GQHGFMKCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271717
• PubChem CID: 16406355

CALCULATED PROPERTIES

• Acid pKa: 3.7112622
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.76877594
• LogD (pH = 7.4): -2.2817562
• Log P: 1.0191501
• Molar Refractivity: 105.0758 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

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds