methyl 3-(1H-indol-3-yl)-2-[(2S)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamido]propanoate

• ChemBase ID: 221882
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: N1(C(=O)c2c(C1)cccc2)[C@H](C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)CC(C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](N1Cc2c(C1=O)cccc2)CC(C)C
• InChI: InChI=1S/C26H29N3O4/c1-16(2)12-23(29-15-17-8-4-5-10-20(17)25(29)31)24(30)28-22(26(32)33-3)13-18-14-27-21-11-7-6-9-19(18)21/h4-11,14,16,22-23,27H,12-13,15H2,1-3H3,(H,28,30)/t22?,23-/m0/s1
• InChIKey: QQWIQRRKEOUHOX-WCSIJFPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indol-3-yl)-2-[(2S)-4-methyl-2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamido]propanoate
• IUPAC Traditional name: methyl 3-(1H-indol-3-yl)-2-[(2S)-4-methyl-2-(1-oxo-3H-isoindol-2-yl)pentanamido]propanoate

Database IDs

• PubChem SID: 164277792
• PubChem CID: 42648916

CALCULATED PROPERTIES

• Acid pKa: 12.245393
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6877866
• LogD (pH = 7.4): 3.687781
• Log P: 3.6877866
• Molar Refractivity: 125.5085 cm^3
• Polarizability: 49.44977 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds