(2S)-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

• ChemBase ID: 212801
• Molecular Formular: C28H29ClN4O3
• Molecular Mass: 505.00786
• Monoisotopic Mass: 504.19281849
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)Nc1cc(OC)ccc1)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• Canonical SMILES: COc1cccc(c1)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C28H28N4O3.ClH/c1-35-22-10-6-9-21(15-22)31-28(34)26(14-20-17-29-24-12-5-4-11-23(20)24)32-27(33)25-13-18-7-2-3-8-19(18)16-30-25;/h2-12,15,17,25-26,29-30H,13-14,16H2,1H3,(H,31,34)(H,32,33);1H/t25-,26-;/m0./s1
• InChIKey: ZVPWDHHUUXCIRX-CCQIZPNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-N-(3-methoxyphenyl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]propanamide hydrochloride

Database IDs

• PubChem SID: 164268711
• PubChem CID: 52994173

CALCULATED PROPERTIES

• Acid pKa: 12.321384
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.7114735
• LogD (pH = 7.4): 3.362843
• Log P: 3.7566228
• Molar Refractivity: 136.1889 cm^3
• Polarizability: 53.3424 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds