(4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide

C24H37IN4O5S — CID 160815896

About (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide

(4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide (PubChem CID 160815896) has the molecular formula C24H37IN4O5S and a molecular weight of 620.55 g/mol. Its IUPAC name is (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide.

Molecular Properties

• Compound Name: (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide
• PubChem CID: 160815896
• Molecular Formula: C24H37IN4O5S
• Molecular Weight: 620.55 g/mol
• Exact Mass: 620.15
• IUPAC Name: (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide
• SMILES: CC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[N+](C)(C)CC4)C3)[C@H](C)[C@H]12.[I-]
• InChI: InChI=1S/C24H36N4O5S.HI/c1-13(10-14(2)29)18-19-15(3)21(20(24(32)33)27(19)23(18)31)34-16-11-17(25-12-16)22(30)26-6-8-28(4,5)9-7-26;/h13,15-19,25H,6-12H2,1-5H3;1H/t13-,15+,16-,17-,18+,19+;/m0./s1
• InChIKey: QIIRQEWSAZLKKA-VTKJUAJSSA-N
• XLogP: -2.24
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide?

The IUPAC name of (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide (CID 160815896) is (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide.

What is the SMILES notation for (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide?

The canonical SMILES for (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide is CC(=O)C[C@H](C)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N4CC[N+](C)(C)CC4)C3)[C@H](C)[C@H]12.[I-].

What is the InChIKey of (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide?

The InChIKey is QIIRQEWSAZLKKA-VTKJUAJSSA-N. The full InChI is InChI=1S/C24H36N4O5S.HI/c1-13(10-14(2)29)18-19-15(3)21(20(24(32)33)27(19)23(18)31)34-16-11-17(25-12-16)22(30)26-6-8-28(4,5)9-7-26;/h13,15-19,25H,6-12H2,1-5H3;1H/t13-,15+,16-,17-,18+,19+;/m0./s1.

What are the key properties of (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide?

(4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide has a molecular weight of 620.55 g/mol, XLogP of -2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6R)-3-[(3S,5S)-5-(4,4-dimethylpiperazin-4-ium-1-carbonyl)pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-6-[(2S)-4-oxopentan-2-yl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid iodide is sourced from PubChem (CID 160815896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).