2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C34H42N6O14S — CID 18608064

About 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 18608064) has the molecular formula C34H42N6O14S and a molecular weight of 790.80 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 18608064
• Molecular Formula: C34H42N6O14S
• Molecular Weight: 790.80 g/mol
• Exact Mass: 790.25
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CCN1CCN(C(=O)NC(C(=O)N[C@@]2(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@@H](NC=O)[C@H]3SC2(C)C)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O
• InChI: InChI=1S/C34H42N6O14S/c1-9-38-12-13-39(27(47)26(38)46)31(50)36-22(19-10-11-20(53-17(2)42)21(14-19)54-18(3)43)24(44)37-34(30(49)52-16-51-29(48)32(4,5)6)33(7,8)55-28-23(35-15-41)25(45)40(28)34/h10-11,14-15,22-23,28H,9,12-13,16H2,1-8H3,(H,35,41)(H,36,50)(H,37,44)/t22?,23-,28-,34+/m1/s1
• InChIKey: NAWHIGDXXKPEBY-FBZBZBPQSA-N
• XLogP: -0.31
• TPSA: 253.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.80
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 18608064) is 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCN1CCN(C(=O)NC(C(=O)N[C@@]2(C(=O)OCOC(=O)C(C)(C)C)N3C(=O)[C@@H](NC=O)[C@H]3SC2(C)C)c2ccc(OC(C)=O)c(OC(C)=O)c2)C(=O)C1=O.

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

The InChIKey is NAWHIGDXXKPEBY-FBZBZBPQSA-N. The full InChI is InChI=1S/C34H42N6O14S/c1-9-38-12-13-39(27(47)26(38)46)31(50)36-22(19-10-11-20(53-17(2)42)21(14-19)54-18(3)43)24(44)37-34(30(49)52-16-51-29(48)32(4,5)6)33(7,8)55-28-23(35-15-41)25(45)40(28)34/h10-11,14-15,22-23,28H,9,12-13,16H2,1-8H3,(H,35,41)(H,36,50)(H,37,44)/t22?,23-,28-,34+/m1/s1.

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

2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 790.80 g/mol, XLogP of -0.31, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (2S,5R,6R)-2-[[2-(3,4-diacetyloxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 18608064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).