(2S)-2-({4-[2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)ethyl]piperazine-1-carbonyl}amino)-3-phenylpropanoic acid

• ChemBase ID: 214155
• Molecular Formular: C26H33N5O6
• Molecular Mass: 511.57012
• Monoisotopic Mass: 511.2430838
• SMILES: C(=O)(N1CCN(CC1)CCNC(=O)N[C@@H](C(=O)O)Cc1ccccc1)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccccc1)NCCN1CCN(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H33N5O6/c32-23(33)21(17-19-7-3-1-4-8-19)28-25(36)27-11-12-30-13-15-31(16-14-30)26(37)29-22(24(34)35)18-20-9-5-2-6-10-20/h1-10,21-22H,11-18H2,(H,29,37)(H,32,33)(H,34,35)(H2,27,28,36)/t21-,22+/m1/s1
• InChIKey: YHOKQRGLHNWHOM-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({4-[2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)ethyl]piperazine-1-carbonyl}amino)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{4-[2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)ethyl]piperazine-1-carbonylamino}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164270065
• PubChem CID: 16405288

CALCULATED PROPERTIES

• Acid pKa: 3.3842537
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.5754564
• LogD (pH = 7.4): -5.0593076
• Log P: -1.322682
• Molar Refractivity: 135.2448 cm^3
• Polarizability: 52.282623 Å^3
• Polar Surface Area: 151.31 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds