(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]oct-2-ene-2-carboxylic acid

C25H23IN4O4S3 — CID 67677653

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]oct-2-ene-2-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]oct-2-ene-2-carboxylic acid (PubChem CID 67677653) has the molecular formula C25H23IN4O4S3 and a molecular weight of 666.59 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]oct-2-ene-2-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]oct-2-ene-2-carboxylic acid
• PubChem CID: 67677653
• Molecular Formula: C25H23IN4O4S3
• Molecular Weight: 666.59 g/mol
• Exact Mass: 665.99
• 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]oct-2-ene-2-carboxylic acid
• SMILES: O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(CSC4=NCCN4)cc3I)CS[C@H]12
• InChI: InChI=1S/C25H23IN4O4S3/c26-16-10-15(12-36-25-27-8-9-28-25)6-7-17(16)37-18-13-35-23-20(22(32)30(23)21(18)24(33)34)29-19(31)11-14-4-2-1-3-5-14/h1-7,10,20,23H,8-9,11-13H2,(H,27,28)(H,29,31)(H,33,34)/t20-,23-/m1/s1
• InChIKey: YCWHUHQRQXOTCM-NFBKMPQASA-N
• XLogP: 3.51
• 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	666.59
LogP ≤ 5	3.51
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]oct-2-ene-2-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]oct-2-ene-2-carboxylic acid (CID 67677653) 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]oct-2-ene-2-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]oct-2-ene-2-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]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3ccc(CSC4=NCCN4)cc3I)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]oct-2-ene-2-carboxylic acid?

The InChIKey is YCWHUHQRQXOTCM-NFBKMPQASA-N. The full InChI is InChI=1S/C25H23IN4O4S3/c26-16-10-15(12-36-25-27-8-9-28-25)6-7-17(16)37-18-13-35-23-20(22(32)30(23)21(18)24(33)34)29-19(31)11-14-4-2-1-3-5-14/h1-7,10,20,23H,8-9,11-13H2,(H,27,28)(H,29,31)(H,33,34)/t20-,23-/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]oct-2-ene-2-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]oct-2-ene-2-carboxylic acid has a molecular weight of 666.59 g/mol, XLogP of 3.51, 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]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67677653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).