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

• ChemBase ID: 215880
• 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)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)Cc1c[nH]c2c1cccc2)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C26H29N5O5/c1-3-15(2)23(30-26(36)31-14-22(32)28-19-10-6-7-11-21(19)31)24(33)29-20(25(34)35)12-16-13-27-18-9-5-4-8-17(16)18/h4-11,13,15,20,23,27H,3,12,14H2,1-2H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t15?,20-,23+/m1/s1
• InChIKey: WOTLZHIBNVZFQZ-XBWRJFFQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271790
• PubChem CID: 16406404

CALCULATED PROPERTIES

• Acid pKa: 3.8772738
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): 0.8739655
• LogD (pH = 7.4): -0.72361654
• Log P: 2.501573
• Molar Refractivity: 133.0922 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

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