benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C31H34N6O9S — CID 88643820

About benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88643820) has the molecular formula C31H34N6O9S and a molecular weight of 666.71 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88643820
• Molecular Formula: C31H34N6O9S
• Molecular Weight: 666.71 g/mol
• Exact Mass: 666.21
• IUPAC Name: benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@]2(C(=O)OCc3ccccc3)N3C(=O)[C@@H](NC=O)[C@H]3S(=O)C2(C)C)c2ccccc2)C(=O)C1=O
• InChI: InChI=1S/C31H34N6O9S/c1-4-35-15-16-36(26(42)25(35)41)29(44)33-21(20-13-9-6-10-14-20)23(39)34-31(28(43)46-17-19-11-7-5-8-12-19)30(2,3)47(45)27-22(32-18-38)24(40)37(27)31/h5-14,18,21-22,27H,4,15-17H2,1-3H3,(H,32,38)(H,33,44)(H,34,39)/t21?,22-,27-,31+,47?/m1/s1
• InChIKey: XRQGYEXCDUYFQY-PBFXOJHDSA-N
• XLogP: -0.49
• TPSA: 191.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.71
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88643820) is benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-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,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@@]2(C(=O)OCc3ccccc3)N3C(=O)[C@@H](NC=O)[C@H]3S(=O)C2(C)C)c2ccccc2)C(=O)C1=O.

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

The InChIKey is XRQGYEXCDUYFQY-PBFXOJHDSA-N. The full InChI is InChI=1S/C31H34N6O9S/c1-4-35-15-16-36(26(42)25(35)41)29(44)33-21(20-13-9-6-10-14-20)23(39)34-31(28(43)46-17-19-11-7-5-8-12-19)30(2,3)47(45)27-22(32-18-38)24(40)37(27)31/h5-14,18,21-22,27H,4,15-17H2,1-3H3,(H,32,38)(H,33,44)(H,34,39)/t21?,22-,27-,31+,47?/m1/s1.

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

benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 666.71 g/mol, XLogP of -0.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6R)-2-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-6-formamido-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88643820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).