[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C28H31N3O7S — CID 10347609

IUPAC[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)CN(COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C)C(=O)c1ccccc1
InChIInChI=1S/C28H31N3O7S/c1-4-37-21(33)16-30(24(34)19-13-9-6-10-14-19)17-38-27(36)23-28(2,3)39-26-22(25(35)31(23)26)29-20(32)15-18-11-7-5-8-12-18/h5-14,22-23,26H,4,15-17H2,1-3H3,(H,29,32)/t22-,23+,26-/m1/s1
InChIKeyMXWGRROKSXICFY-MVERNJQCSA-N
MW553.64 g/mol
LogP1.98
Rot. Bonds10

About [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10347609) has the molecular formula C28H31N3O7S and a molecular weight of 553.64 g/mol. Its IUPAC name is [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10347609
Molecular FormulaC28H31N3O7S
Molecular Weight553.64 g/mol
Exact Mass553.19
IUPAC Name[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)CN(COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C)C(=O)c1ccccc1
InChIInChI=1S/C28H31N3O7S/c1-4-37-21(33)16-30(24(34)19-13-9-6-10-14-19)17-38-27(36)23-28(2,3)39-26-22(25(35)31(23)26)29-20(32)15-18-11-7-5-8-12-18/h5-14,22-23,26H,4,15-17H2,1-3H3,(H,29,32)/t22-,23+,26-/m1/s1
InChIKeyMXWGRROKSXICFY-MVERNJQCSA-N
XLogP1.98
TPSA122.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.64
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10347609) is [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)CN(COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C)C(=O)c1ccccc1.
What is the InChIKey of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MXWGRROKSXICFY-MVERNJQCSA-N. The full InChI is InChI=1S/C28H31N3O7S/c1-4-37-21(33)16-30(24(34)19-13-9-6-10-14-19)17-38-27(36)23-28(2,3)39-26-22(25(35)31(23)26)29-20(32)15-18-11-7-5-8-12-18/h5-14,22-23,26H,4,15-17H2,1-3H3,(H,29,32)/t22-,23+,26-/m1/s1.
What are the key properties of [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
[benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 553.64 g/mol, XLogP of 1.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10347609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).