(6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C25H25IN4O4S3 — CID 67677656

About (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67677656) has the molecular formula C25H25IN4O4S3 and a molecular weight of 668.60 g/mol. Its IUPAC name is (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67677656
• Molecular Formula: C25H25IN4O4S3
• Molecular Weight: 668.60 g/mol
• Exact Mass: 668.01
• IUPAC Name: (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccc(CSC4=NCCN4)cc3I)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C25H25IN4O4S3/c26-17-10-16(12-35-24-27-8-9-28-24)6-7-18(17)37-25(23(33)34)13-30-21(32)20(22(30)36-14-25)29-19(31)11-15-4-2-1-3-5-15/h1-7,10,20,22H,8-9,11-14H2,(H,27,28)(H,29,31)(H,33,34)/t20-,22-,25?/m1/s1
• InChIKey: XNTVPUFBUHHZLM-OBNZWGTRSA-N
• XLogP: 3.04
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.60
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67677656) is (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

What is the SMILES notation for (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The canonical SMILES for (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2CC(Sc3ccc(CSC4=NCCN4)cc3I)(C(=O)O)CS[C@H]12.

What is the InChIKey of (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is XNTVPUFBUHHZLM-OBNZWGTRSA-N. The full InChI is InChI=1S/C25H25IN4O4S3/c26-17-10-16(12-35-24-27-8-9-28-24)6-7-18(17)37-25(23(33)34)13-30-21(32)20(22(30)36-14-25)29-19(31)11-15-4-2-1-3-5-15/h1-7,10,20,22H,8-9,11-14H2,(H,27,28)(H,29,31)(H,33,34)/t20-,22-,25?/m1/s1.

What are the key properties of (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

(6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 668.60 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67677656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).