(4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C42H37N5O9S2 — CID 57156296

About (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 57156296) has the molecular formula C42H37N5O9S2 and a molecular weight of 819.92 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 57156296
• Molecular Formula: C42H37N5O9S2
• Molecular Weight: 819.92 g/mol
• Exact Mass: 819.20
• IUPAC Name: (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(Sc4ccc5c(c4)oc4ccccc45)CS[C@@H]23)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C42H37N5O9S2/c1-3-45-19-20-46(39(51)38(45)50)42(53)44-33(25-9-5-4-6-10-25)36(48)43-34-37(49)47-35(41(52)55-22-24-13-15-26(54-2)16-14-24)32(23-57-40(34)47)58-27-17-18-29-28-11-7-8-12-30(28)56-31(29)21-27/h4-18,21,33-34,40H,3,19-20,22-23H2,1-2H3,(H,43,48)(H,44,53)/t33?,34-,40+/m1/s1
• InChIKey: MBWXYWLJUOYNOS-NQYJMOGQSA-N
• XLogP: 5.18
• TPSA: 167.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	819.92
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 57156296) is (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@@H]2C(=O)N3C(C(=O)OCc4ccc(OC)cc4)=C(Sc4ccc5c(c4)oc4ccccc45)CS[C@@H]23)c2ccccc2)C(=O)C1=O.

What is the InChIKey of (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is MBWXYWLJUOYNOS-NQYJMOGQSA-N. The full InChI is InChI=1S/C42H37N5O9S2/c1-3-45-19-20-46(39(51)38(45)50)42(53)44-33(25-9-5-4-6-10-25)36(48)43-34-37(49)47-35(41(52)55-22-24-13-15-26(54-2)16-14-24)32(23-57-40(34)47)58-27-17-18-29-28-11-7-8-12-30(28)56-31(29)21-27/h4-18,21,33-34,40H,3,19-20,22-23H2,1-2H3,(H,43,48)(H,44,53)/t33?,34-,40+/m1/s1.

What are the key properties of (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 819.92 g/mol, XLogP of 5.18, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl (6S,7R)-3-dibenzofuran-3-ylsulfanyl-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 57156296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).