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

• ChemBase ID: 216175
• Molecular Formular: C26H31ClN4O3
• Molecular Mass: 483.00234
• Monoisotopic Mass: 482.20846855
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)[C@H]1NCc2c(C1)cccc2)C(=O)NCC1OCCC1.Cl
• Canonical SMILES: O=C([C@H]1NCc2c(C1)cccc2)N[C@H](C(=O)NCC1CCCO1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C26H30N4O3.ClH/c31-25(29-16-20-8-5-11-33-20)24(13-19-15-27-22-10-4-3-9-21(19)22)30-26(32)23-12-17-6-1-2-7-18(17)14-28-23;/h1-4,6-7,9-10,15,20,23-24,27-28H,5,8,11-14,16H2,(H,29,31)(H,30,32);1H/t20?,23-,24-;/m0./s1
• InChIKey: YQEMGYFDBJGLBD-AGIIKSCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272085
• PubChem CID: 52994227

CALCULATED PROPERTIES

• Acid pKa: 12.608144
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.27016467
• LogD (pH = 7.4): 1.9215385
• Log P: 2.3153145
• Molar Refractivity: 126.422 cm^3
• Polarizability: 50.399994 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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