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

• ChemBase ID: 207077
• Molecular Formular: C26H31ClN4O4
• Molecular Mass: 499.00174
• Monoisotopic Mass: 498.20338317
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)N.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C26H30N4O4.ClH/c27-21(15-19-16-28-22-9-5-4-8-20(19)22)25(32)30-12-10-18(11-13-30)24(31)29-23(26(33)34)14-17-6-2-1-3-7-17;/h1-9,16,18,21,23,28H,10-15,27H2,(H,29,31)(H,33,34);1H/t21-,23-;/m0./s1
• InChIKey: IQMQLNYLUHVYNV-IUQUCOCYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262987
• PubChem CID: 52994015

CALCULATED PROPERTIES

• Acid pKa: 3.5605142
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.25523713
• LogD (pH = 7.4): -0.350653
• Log P: -0.25553867
• Molar Refractivity: 128.1167 cm^3
• Polarizability: 50.944515 Å^3
• Polar Surface Area: 128.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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