2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C38H37N5O12S — CID 154413082

About 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154413082) has the molecular formula C38H37N5O12S and a molecular weight of 787.80 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 154413082
• Molecular Formula: C38H37N5O12S
• Molecular Weight: 787.80 g/mol
• Exact Mass: 787.22
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)c3ccc(OC(=O)OCc4ccccc4)cc3)[C@H]2S(=O)C1=[N+]=[N-]
• InChI: InChI=1S/C38H37N5O12S/c1-22-29(34(46)53-21-54-35(47)38(2,3)4)43-32(45)28(33(43)56(50)31(22)42-39)40-30(44)27(41-36(48)51-19-23-11-7-5-8-12-23)25-15-17-26(18-16-25)55-37(49)52-20-24-13-9-6-10-14-24/h5-18,27-28,33H,19-21H2,1-4H3,(H,40,44)(H,41,48)/t27?,28?,33-,56?/m1/s1
• InChIKey: OZONHKLHHIEYFD-LCFOTKLKSA-N
• XLogP: 3.78
• TPSA: 229.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.80
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154413082) is 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCOC(=O)C(C)(C)C)N2C(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)c3ccc(OC(=O)OCc4ccccc4)cc3)[C@H]2S(=O)C1=[N+]=[N-].

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is OZONHKLHHIEYFD-LCFOTKLKSA-N. The full InChI is InChI=1S/C38H37N5O12S/c1-22-29(34(46)53-21-54-35(47)38(2,3)4)43-32(45)28(33(43)56(50)31(22)42-39)40-30(44)27(41-36(48)51-19-23-11-7-5-8-12-23)25-15-17-26(18-16-25)55-37(49)52-20-24-13-9-6-10-14-24/h5-18,27-28,33H,19-21H2,1-4H3,(H,40,44)(H,41,48)/t27?,28?,33-,56?/m1/s1.

What are the key properties of 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 787.80 g/mol, XLogP of 3.78, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl (6R)-4-diazo-3-methyl-5,8-dioxo-7-[[2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxycarbonyloxyphenyl)acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154413082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).