benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C43H41N3O7S5 — CID 70201821

About benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 70201821) has the molecular formula C43H41N3O7S5 and a molecular weight of 872.15 g/mol. Its IUPAC name is benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-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-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 70201821
• Molecular Formula: C43H41N3O7S5
• Molecular Weight: 872.15 g/mol
• Exact Mass: 871.15
• IUPAC Name: benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)NCCSCc1c(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)sc2ccsc2c1=O
• InChI: InChI=1S/C43H41N3O7S5/c1-43(2,3)53-42(51)44-20-22-54-24-29-35(48)37-30(19-21-55-37)57-41(29)58-31-25-56-39-33(45-32(47)23-26-13-7-4-8-14-26)38(49)46(39)34(31)40(50)52-36(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-19,21,33,36,39H,20,22-25H2,1-3H3,(H,44,51)(H,45,47)/t33?,39-/m1/s1
• InChIKey: HRCIOSGHYGQZKZ-CKLGUMEVSA-N
• XLogP: 8.36
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.15
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-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-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 70201821) is benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-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-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-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-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(C)(C)OC(=O)NCCSCc1c(SC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)Cc4ccccc4)[C@H]3SC2)sc2ccsc2c1=O.

What is the InChIKey of benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is HRCIOSGHYGQZKZ-CKLGUMEVSA-N. The full InChI is InChI=1S/C43H41N3O7S5/c1-43(2,3)53-42(51)44-20-22-54-24-29-35(48)37-30(19-21-55-37)57-41(29)58-31-25-56-39-33(45-32(47)23-26-13-7-4-8-14-26)38(49)46(39)34(31)40(50)52-36(27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-19,21,33,36,39H,20,22-25H2,1-3H3,(H,44,51)(H,45,47)/t33?,39-/m1/s1.

What are the key properties of benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 872.15 g/mol, XLogP of 8.36, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzhydryl (6R)-3-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanylmethyl]-7-oxothieno[3,2-b]thiopyran-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 70201821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).