Doribax

C₁₅H₂₄N₄O₆S₂ — CID 6918242

About Doribax

Doribax (PubChem CID 6918242) has the molecular formula C₁₅H₂₄N₄O₆S₂ and a molecular weight of 420.51 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: Doribax
• PubChem CID: 6918242
• Molecular Formula: C₁₅H₂₄N₄O₆S₂
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.11
• IUPAC Name: (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• SMILES: C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12
• InChI: InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
• InChIKey: AVAACINZEOAHHE-VFZPANTDSA-N
• XLogP: -3.96
• TPSA: 169.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Doribax?

The IUPAC name of Doribax (CID 6918242) is (4R,5S,6S)-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-1-ium-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

What is the SMILES notation for Doribax?

The canonical SMILES for Doribax is C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12.

What is the InChIKey of Doribax?

The InChIKey is AVAACINZEOAHHE-VFZPANTDSA-N. The full InChI is InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1.

What are the key properties of Doribax?

Doribax has a molecular weight of 420.51 g/mol, XLogP of -3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Doribax is sourced from PubChem (CID 6918242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6918242 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 4149 — approved-drug record (CC BY-SA 4.0)

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