benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C41H41N5O13S — CID 14538851

About benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 14538851) has the molecular formula C41H41N5O13S and a molecular weight of 843.87 g/mol. Its IUPAC name is benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 14538851
• Molecular Formula: C41H41N5O13S
• Molecular Weight: 843.87 g/mol
• Exact Mass: 843.24
• IUPAC Name: benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(COC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C3C(=O)OCc2ccccc2)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C41H41N5O13S/c1-5-44-18-19-45(36(52)35(44)51)40(55)43-30(26-14-10-7-11-15-26)33(49)42-31-34(50)46-32(39(54)56-21-25-12-8-6-9-13-25)41(4,60-37(31)46)22-57-38(53)27-16-17-28(58-23(2)47)29(20-27)59-24(3)48/h6-17,20,30-32,37H,5,18-19,21-22H2,1-4H3,(H,42,49)(H,43,55)
• InChIKey: BIVKCGQXWTWRLY-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 224.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.87
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 14538851) is benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(COC(=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C3C(=O)OCc2ccccc2)c2ccccc2)C(=O)C1=O.

What is the InChIKey of benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is BIVKCGQXWTWRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O13S/c1-5-44-18-19-45(36(52)35(44)51)40(55)43-30(26-14-10-7-11-15-26)33(49)42-31-34(50)46-32(39(54)56-21-25-12-8-6-9-13-25)41(4,60-37(31)46)22-57-38(53)27-16-17-28(58-23(2)47)29(20-27)59-24(3)48/h6-17,20,30-32,37H,5,18-19,21-22H2,1-4H3,(H,42,49)(H,43,55).

What are the key properties of benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 843.87 g/mol, XLogP of 2.11, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(3,4-diacetyloxybenzoyl)oxymethyl]-6-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 14538851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).