sodium (2S,5R,6R)-6-{2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

• ChemBase ID: 202518
• Molecular Formular: C23H26N5NaO7S
• Molecular Mass: 539.53661
• Monoisotopic Mass: 539.14506348
• SMILES: N12[C@@H]([C@@H](C1=O)NC(=O)C(NC(=O)N1C(=O)C(=O)N(CC1)CC)c1ccccc1)SC([C@@H]2C(=O)[O-])(C)C.[Na+]
• Canonical SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)c1ccccc1.[Na+]
• InChI: InChI=1S/C23H27N5O7S.Na/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28;/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34);/q;+1/p-1/t13?,14-,15+,20-;/m1./s1
• InChIKey: WCMIIGXFCMNQDS-AEEWIYLZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2S,5R,6R)-6-{2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetamido}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• IUPAC Traditional name: sodium (2S,5R,6R)-6-[2-(4-ethyl-2,3-dioxopiperazine-1-carbonylamino)-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Database IDs

• PubChem SID: 164258428
• PubChem CID: 23673309

CALCULATED PROPERTIES

• Acid pKa: 3.4850655
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.2645185
• LogD (pH = 7.4): -3.6383073
• Log P: -0.25849018
• Molar Refractivity: 137.1338 cm^3
• Polarizability: 49.18091 Å^3
• Polar Surface Area: 159.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds