benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C35H38N6O13S — CID 88725212

About benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88725212) has the molecular formula C35H38N6O13S and a molecular weight of 782.78 g/mol. Its IUPAC name is benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88725212
• Molecular Formula: C35H38N6O13S
• Molecular Weight: 782.78 g/mol
• Exact Mass: 782.22
• IUPAC Name: benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCN1CCN(N(C=O)C(C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S(=O)C23NC=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O
• InChI: InChI=1S/C35H38N6O13S/c1-6-38-14-15-39(32(49)31(38)48)40(19-43)26(23-12-13-24(53-20(2)44)25(16-23)54-21(3)45)29(46)37-27-30(47)41-28(33(50)52-17-22-10-8-7-9-11-22)34(4,5)55(51)35(27,41)36-18-42/h7-13,16,18-19,26-28H,6,14-15,17H2,1-5H3,(H,36,42)(H,37,46)/t26?,27-,28+,35?,55?/m1/s1
• InChIKey: JVHLZEYGMWDRGA-XTQDDDISSA-N
• XLogP: -0.98
• TPSA: 235.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.78
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88725212) is benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN1CCN(N(C=O)C(C(=O)N[C@@H]2C(=O)N3[C@@H](C(=O)OCc4ccccc4)C(C)(C)S(=O)C23NC=O)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O.

What is the InChIKey of benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is JVHLZEYGMWDRGA-XTQDDDISSA-N. The full InChI is InChI=1S/C35H38N6O13S/c1-6-38-14-15-39(32(49)31(38)48)40(19-43)26(23-12-13-24(53-20(2)44)25(16-23)54-21(3)45)29(46)37-27-30(47)41-28(33(50)52-17-22-10-8-7-9-11-22)34(4,5)55(51)35(27,41)36-18-42/h7-13,16,18-19,26-28H,6,14-15,17H2,1-5H3,(H,36,42)(H,37,46)/t26?,27-,28+,35?,55?/m1/s1.

What are the key properties of benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 782.78 g/mol, XLogP of -0.98, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,6R)-6-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)-formylamino]acetyl]amino]-5-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88725212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).