(6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C33H28N2O5S3 — CID 67677150

About (6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67677150) has the molecular formula C33H28N2O5S3 and a molecular weight of 628.80 g/mol. Its IUPAC name is (6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]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-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 67677150
• Molecular Formula: C33H28N2O5S3
• Molecular Weight: 628.80 g/mol
• Exact Mass: 628.12
• IUPAC Name: (6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COc1ccc(Cc2ccc(-c3ccccc3SC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)Cc5ccccc5)[C@H]4SC3)s2)cc1
• InChI: InChI=1S/C33H28N2O5S3/c1-40-22-13-11-21(12-14-22)17-23-15-16-26(42-23)24-9-5-6-10-25(24)43-27-19-41-32-29(31(37)35(32)30(27)33(38)39)34-28(36)18-20-7-3-2-4-8-20/h2-16,29,32H,17-19H2,1H3,(H,34,36)(H,38,39)/t29-,32-/m1/s1
• InChIKey: MLMUYBYJYXOESM-QLWXXVCSSA-N
• XLogP: 6.05
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.80
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]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-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67677150) is (6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]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-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]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-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COc1ccc(Cc2ccc(-c3ccccc3SC3=C(C(=O)O)N4C(=O)[C@@H](NC(=O)Cc5ccccc5)[C@H]4SC3)s2)cc1.

What is the InChIKey of (6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is MLMUYBYJYXOESM-QLWXXVCSSA-N. The full InChI is InChI=1S/C33H28N2O5S3/c1-40-22-13-11-21(12-14-22)17-23-15-16-26(42-23)24-9-5-6-10-25(24)43-27-19-41-32-29(31(37)35(32)30(27)33(38)39)34-28(36)18-20-7-3-2-4-8-20/h2-16,29,32H,17-19H2,1H3,(H,34,36)(H,38,39)/t29-,32-/m1/s1.

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

(6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]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 628.80 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-[2-[5-[(4-methoxyphenyl)methyl]thiophen-2-yl]phenyl]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 67677150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).