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

C37H37N5O6S2 — CID 70582071

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

benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70582071) has the molecular formula C37H37N5O6S2 and a molecular weight of 711.87 g/mol. Its IUPAC name is benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-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]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70582071
• Molecular Formula: C37H37N5O6S2
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.22
• IUPAC Name: benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-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)Cc4ccccc4C(=O)OC(C)(C)C)[C@H]3SC2)s1
• InChI: InChI=1S/C37H37N5O6S2/c1-37(2,3)48-34(45)25-19-13-12-18-24(25)20-27(43)38-28-32(44)42-29(26(21-49-33(28)42)31-39-40-36(50-31)41(4)5)35(46)47-30(22-14-8-6-9-15-22)23-16-10-7-11-17-23/h6-19,28,30,33H,20-21H2,1-5H3,(H,38,43)/t28?,33-/m1/s1
• InChIKey: GORGWWWSQFGGNY-ZBAKNJOASA-N
• XLogP: 5.25
• TPSA: 131.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-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]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70582071) is benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-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]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-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]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-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)Cc4ccccc4C(=O)OC(C)(C)C)[C@H]3SC2)s1.

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

The InChIKey is GORGWWWSQFGGNY-ZBAKNJOASA-N. The full InChI is InChI=1S/C37H37N5O6S2/c1-37(2,3)48-34(45)25-19-13-12-18-24(25)20-27(43)38-28-32(44)42-29(26(21-49-33(28)42)31-39-40-36(50-31)41(4)5)35(46)47-30(22-14-8-6-9-15-22)23-16-10-7-11-17-23/h6-19,28,30,33H,20-21H2,1-5H3,(H,38,43)/t28?,33-/m1/s1.

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

benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 711.87 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]-7-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70582071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).