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

C32H30N6O4S2 — CID 70505396

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

benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70505396) has the molecular formula C32H30N6O4S2 and a molecular weight of 626.76 g/mol. Its IUPAC name is benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70505396
• Molecular Formula: C32H30N6O4S2
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.18
• IUPAC Name: benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: C[C@H]1S[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1CSc1nnnn1C
• InChI: InChI=1S/C32H30N6O4S2/c1-20-24(19-43-32-34-35-36-37(32)2)27(31(41)42-28(22-14-8-4-9-15-22)23-16-10-5-11-17-23)38-29(40)26(30(38)44-20)33-25(39)18-21-12-6-3-7-13-21/h3-17,20,26,28,30H,18-19H2,1-2H3,(H,33,39)/t20-,26?,30-/m1/s1
• InChIKey: ULOQGVILYVOYRE-YSAYUOCXSA-N
• XLogP: 3.92
• TPSA: 119.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70505396) is benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-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 (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is C[C@H]1S[C@@H]2C(NC(=O)Cc3ccccc3)C(=O)N2C(C(=O)OC(c2ccccc2)c2ccccc2)=C1CSc1nnnn1C.

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

The InChIKey is ULOQGVILYVOYRE-YSAYUOCXSA-N. The full InChI is InChI=1S/C32H30N6O4S2/c1-20-24(19-43-32-34-35-36-37(32)2)27(31(41)42-28(22-14-8-4-9-15-22)23-16-10-5-11-17-23)38-29(40)26(30(38)44-20)33-25(39)18-21-12-6-3-7-13-21/h3-17,20,26,28,30H,18-19H2,1-2H3,(H,33,39)/t20-,26?,30-/m1/s1.

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

benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 626.76 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (4R,6R)-4-methyl-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70505396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).