benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C32H29N5O4S2 — CID 70582920

About benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70582920) has the molecular formula C32H29N5O4S2 and a molecular weight of 611.75 g/mol. Its IUPAC name is benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70582920
• Molecular Formula: C32H29N5O4S2
• Molecular Weight: 611.75 g/mol
• Exact Mass: 611.17
• IUPAC Name: benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN(C)c1nnc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)s1
• InChI: InChI=1S/C32H29N5O4S2/c1-36(2)32-35-34-28(43-32)23-19-42-30-25(33-24(38)18-20-12-6-3-7-13-20)29(39)37(30)26(23)31(40)41-27(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25,27,30H,18-19H2,1-2H3,(H,33,38)/t25?,30-/m1/s1
• InChIKey: QNGBEVIHRNEQLB-BRUPJXTFSA-N
• XLogP: 4.29
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.75
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70582920) is benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN(C)c1nnc(C2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)s1.

What is the InChIKey of benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is QNGBEVIHRNEQLB-BRUPJXTFSA-N. The full InChI is InChI=1S/C32H29N5O4S2/c1-36(2)32-35-34-28(43-32)23-19-42-30-25(33-24(38)18-20-12-6-3-7-13-20)29(39)37(30)26(23)31(40)41-27(21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,25,27,30H,18-19H2,1-2H3,(H,33,38)/t25?,30-/m1/s1.

What are the key properties of benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 611.75 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70582920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).