4-[({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride

• ChemBase ID: 206627
• Molecular Formular: C25H35ClN4O4
• Molecular Mass: 491.0228
• Monoisotopic Mass: 490.2346833
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)NCC2CCC(C(=O)O)CC2)CC1)N.Cl
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)N)NCC1CCC(CC1)C(=O)O.Cl
• InChI: InChI=1S/C25H34N4O4.ClH/c26-21(13-19-15-27-22-4-2-1-3-20(19)22)24(31)29-11-9-17(10-12-29)23(30)28-14-16-5-7-18(8-6-16)25(32)33;/h1-4,15-18,21,27H,5-14,26H2,(H,28,30)(H,32,33);1H/t16?,18?,21-;/m0./s1
• InChIKey: XTNOBAHTFTWPGB-KRJQLNNZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 4-[({1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)methyl]cyclohexane-1-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 164262537
• PubChem CID: 52994008

CALCULATED PROPERTIES

• Acid pKa: 3.966802
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.62265474
• LogD (pH = 7.4): -0.711919
• Log P: -0.6186796
• Molar Refractivity: 124.9041 cm^3
• Polarizability: 49.831493 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: 2 Isomers
• Classification: Rare Derivatives of Natural Compounds