(6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C30H27N3O7S — CID 70636232

About (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 70636232) has the molecular formula C30H27N3O7S and a molecular weight of 573.63 g/mol. Its IUPAC name is (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 70636232
• Molecular Formula: C30H27N3O7S
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.16
• IUPAC Name: (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: O=C(NC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OCc3ccccc3)c3ccccc3)[C@H]2SC1)OCc1ccccc1
• InChI: InChI=1S/C30H27N3O7S/c34-26(25(21-14-8-3-9-15-21)39-16-19-10-4-1-5-11-19)32-23-27(35)33-24(29(36)37)22(18-41-28(23)33)31-30(38)40-17-20-12-6-2-7-13-20/h1-15,23,25,28H,16-18H2,(H,31,38)(H,32,34)(H,36,37)/t23?,25?,28-/m1/s1
• InChIKey: WBZDOCCQUZZATK-HMFNHSOVSA-N
• XLogP: 3.57
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 70636232) is (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(NC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OCc3ccccc3)c3ccccc3)[C@H]2SC1)OCc1ccccc1.

What is the InChIKey of (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is WBZDOCCQUZZATK-HMFNHSOVSA-N. The full InChI is InChI=1S/C30H27N3O7S/c34-26(25(21-14-8-3-9-15-21)39-16-19-10-4-1-5-11-19)32-23-27(35)33-24(29(36)37)22(18-41-28(23)33)31-30(38)40-17-20-12-6-2-7-13-20/h1-15,23,25,28H,16-18H2,(H,31,38)(H,32,34)(H,36,37)/t23?,25?,28-/m1/s1.

What are the key properties of (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 573.63 g/mol, XLogP of 3.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-8-oxo-3-(phenylmethoxycarbonylamino)-7-[(2-phenyl-2-phenylmethoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 70636232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).