(6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C28H26N2O5S2 — CID 67714497

About (6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67714497) has the molecular formula C28H26N2O5S2 and a molecular weight of 534.66 g/mol. Its IUPAC name is (6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]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-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 67714497
• Molecular Formula: C28H26N2O5S2
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.13
• IUPAC Name: (6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]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(-c4ccccc4CO)cc3)(C(=O)O)CS[C@H]12
• InChI: InChI=1S/C28H26N2O5S2/c31-15-20-8-4-5-9-22(20)19-10-12-21(13-11-19)37-28(27(34)35)16-30-25(33)24(26(30)36-17-28)29-23(32)14-18-6-2-1-3-7-18/h1-13,24,26,31H,14-17H2,(H,29,32)(H,34,35)/t24-,26-,28?/m1/s1
• InChIKey: QHFCJBFXLMBTJI-KKNNRGCWSA-N
• XLogP: 3.40
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]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-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67714497) is (6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]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-[2-(hydroxymethyl)phenyl]phenyl]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-[2-(hydroxymethyl)phenyl]phenyl]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(-c4ccccc4CO)cc3)(C(=O)O)CS[C@H]12.

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

The InChIKey is QHFCJBFXLMBTJI-KKNNRGCWSA-N. The full InChI is InChI=1S/C28H26N2O5S2/c31-15-20-8-4-5-9-22(20)19-10-12-21(13-11-19)37-28(27(34)35)16-30-25(33)24(26(30)36-17-28)29-23(32)14-18-6-2-1-3-7-18/h1-13,24,26,31H,14-17H2,(H,29,32)(H,34,35)/t24-,26-,28?/m1/s1.

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

(6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 534.66 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67714497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).