2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid

C31H26N6O6S2 — CID 70265847

About 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid

2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid (PubChem CID 70265847) has the molecular formula C31H26N6O6S2 and a molecular weight of 642.72 g/mol. Its IUPAC name is 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid
• PubChem CID: 70265847
• Molecular Formula: C31H26N6O6S2
• Molecular Weight: 642.72 g/mol
• Exact Mass: 642.14
• IUPAC Name: 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid
• SMILES: O=C(O)Cn1nnnc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1
• InChI: InChI=1S/C31H26N6O6S2/c38-23(16-19-10-4-1-5-11-19)32-25-28(41)37-26(22(18-44-29(25)37)45-31-33-34-35-36(31)17-24(39)40)30(42)43-27(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,25,27,29H,16-18H2,(H,32,38)(H,39,40)/t25-,29-/m1/s1
• InChIKey: VMWBZDZDYYMFMF-VAVYLYDRSA-N
• XLogP: 3.04
• TPSA: 156.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.72
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid?

The IUPAC name of 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid (CID 70265847) is 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid.

What is the SMILES notation for 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid?

The canonical SMILES for 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid is O=C(O)Cn1nnnc1SC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1.

What is the InChIKey of 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid?

The InChIKey is VMWBZDZDYYMFMF-VAVYLYDRSA-N. The full InChI is InChI=1S/C31H26N6O6S2/c38-23(16-19-10-4-1-5-11-19)32-25-28(41)37-26(22(18-44-29(25)37)45-31-33-34-35-36(31)17-24(39)40)30(42)43-27(20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-15,25,27,29H,16-18H2,(H,32,38)(H,39,40)/t25-,29-/m1/s1.

What are the key properties of 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid?

2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid has a molecular weight of 642.72 g/mol, XLogP of 3.04, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(6R,7R)-2-benzhydryloxycarbonyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]sulfanyl]tetrazol-1-yl]acetic acid is sourced from PubChem (CID 70265847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).