(2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C25H26IN3O6S — CID 138319172

About (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 138319172) has the molecular formula C25H26IN3O6S and a molecular weight of 623.47 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 138319172
• Molecular Formula: C25H26IN3O6S
• Molecular Weight: 623.47 g/mol
• Exact Mass: 623.06
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-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)CCc3ccc(O)c(I)c3)c3ccccc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C25H26IN3O6S/c1-25(2)20(24(34)35)29-22(33)19(23(29)36-25)28-21(32)18(14-6-4-3-5-7-14)27-17(31)11-9-13-8-10-16(30)15(26)12-13/h3-8,10,12,18-20,23,30H,9,11H2,1-2H3,(H,27,31)(H,28,32)(H,34,35)/t18-,19-,20+,23-/m1/s1
• InChIKey: HCASKMUQEBNHRJ-ISHFTEKXSA-N
• XLogP: 2.42
• TPSA: 136.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.47
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 138319172) is (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)CCc3ccc(O)c(I)c3)c3ccccc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is HCASKMUQEBNHRJ-ISHFTEKXSA-N. The full InChI is InChI=1S/C25H26IN3O6S/c1-25(2)20(24(34)35)29-22(33)19(23(29)36-25)28-21(32)18(14-6-4-3-5-7-14)27-17(31)11-9-13-8-10-16(30)15(26)12-13/h3-8,10,12,18-20,23,30H,9,11H2,1-2H3,(H,27,31)(H,28,32)(H,34,35)/t18-,19-,20+,23-/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 623.47 g/mol, XLogP of 2.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[(2R)-2-[3-(4-hydroxy-3-iodophenyl)propanoylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 138319172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).