(2S)-3-(1H-indol-3-yl)-2-[(2S)-4-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]propanoic acid

• ChemBase ID: 215933
• Molecular Formular: C26H29N5O5
• Molecular Mass: 491.53896
• Monoisotopic Mass: 491.21686905
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2c[nH]c3c2cccc3)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C26H29N5O5/c1-15(2)11-20(30-26(36)31-14-23(32)28-19-9-5-6-10-22(19)31)24(33)29-21(25(34)35)12-16-13-27-18-8-4-3-7-17(16)18/h3-10,13,15,20-21,27H,11-12,14H2,1-2H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t20-,21-/m0/s1
• InChIKey: CXOIAIBSUNQVID-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[(2S)-4-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanamido]propanoic acid

Database IDs

• PubChem SID: 164271843
• PubChem CID: 16406440

CALCULATED PROPERTIES

• Acid pKa: 3.8772745
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.7960124
• LogD (pH = 7.4): -0.80156994
• Log P: 2.4236193
• Molar Refractivity: 133.1692 cm^3
• Polarizability: 51.755856 Å^3
• Polar Surface Area: 143.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds