Mezlocillin

C₂₁H₂₅N₅O₈S₂ — CID 656511

About Mezlocillin

Mezlocillin (PubChem CID 656511) has the molecular formula C₂₁H₂₅N₅O₈S₂ and a molecular weight of 539.59 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: Mezlocillin
• PubChem CID: 656511
• Molecular Formula: C₂₁H₂₅N₅O₈S₂
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.11
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1
• InChIKey: YPBATNHYBCGSSN-VWPFQQQWSA-N
• XLogP: -0.23
• TPSA: 173.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Mezlocillin?

The IUPAC name of Mezlocillin (CID 656511) is (2S,5R,6R)-3,3-dimethyl-6-[[(2R)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]-2-phenylacetyl]amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for Mezlocillin?

The canonical SMILES for Mezlocillin is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of Mezlocillin?

The InChIKey is YPBATNHYBCGSSN-VWPFQQQWSA-N. The full InChI is InChI=1S/C21H25N5O8S2/c1-21(2)14(18(29)30)26-16(28)13(17(26)35-21)22-15(27)12(11-7-5-4-6-8-11)23-19(31)24-9-10-25(20(24)32)36(3,33)34/h4-8,12-14,17H,9-10H2,1-3H3,(H,22,27)(H,23,31)(H,29,30)/t12-,13-,14+,17-/m1/s1.

What are the key properties of Mezlocillin?

Mezlocillin has a molecular weight of 539.59 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Mezlocillin is sourced from PubChem (CID 656511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 656511 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1795 — approved-drug record (CC BY-SA 4.0)

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