3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H27N5O7S2 — CID 54089097

IUPAC3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)C3SC2)s1
InChIInChI=1S/C25H27N5O7S2/c1-12(31)27-23-26-10-15(39-23)14-11-38-21-17(20(33)30(21)18(14)22(34)35)28-19(32)16(13-8-6-5-7-9-13)29-24(36)37-25(2,3)4/h5-10,16-17,21H,11H2,1-4H3,(H,28,32)(H,29,36)(H,34,35)(H,26,27,31)
InChIKeyMSOYHZGJBHHSKL-UHFFFAOYSA-N
MW573.65 g/mol
LogP2.56
Rot. Bonds7

About 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54089097) has the molecular formula C25H27N5O7S2 and a molecular weight of 573.65 g/mol. Its IUPAC name is 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54089097
Molecular FormulaC25H27N5O7S2
Molecular Weight573.65 g/mol
Exact Mass573.14
IUPAC Name3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)C3SC2)s1
InChIInChI=1S/C25H27N5O7S2/c1-12(31)27-23-26-10-15(39-23)14-11-38-21-17(20(33)30(21)18(14)22(34)35)28-19(32)16(13-8-6-5-7-9-13)29-24(36)37-25(2,3)4/h5-10,16-17,21H,11H2,1-4H3,(H,28,32)(H,29,36)(H,34,35)(H,26,27,31)
InChIKeyMSOYHZGJBHHSKL-UHFFFAOYSA-N
XLogP2.56
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.65
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54089097) is 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)Nc1ncc(C2=C(C(=O)O)N3C(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)c4ccccc4)C3SC2)s1.
What is the InChIKey of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is MSOYHZGJBHHSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O7S2/c1-12(31)27-23-26-10-15(39-23)14-11-38-21-17(20(33)30(21)18(14)22(34)35)28-19(32)16(13-8-6-5-7-9-13)29-24(36)37-25(2,3)4/h5-10,16-17,21H,11H2,1-4H3,(H,28,32)(H,29,36)(H,34,35)(H,26,27,31).
What are the key properties of 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 573.65 g/mol, XLogP of 2.56, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-acetamido-1,3-thiazol-5-yl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54089097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).