tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H24N4O6S — CID 154425392

IUPACtert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)NNC(=O)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C21H24N4O6S/c1-11(26)23-24-17(28)13-10-32-19-14(22-16(27)12-8-6-5-7-9-12)18(29)25(19)15(13)20(30)31-21(2,3)4/h5-9,14,19H,10H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)/t14?,19-/m1/s1
InChIKeyRRDICLORIHOBDN-JANGERMGSA-N
MW460.51 g/mol
LogP0.46
Rot. Bonds4

About tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 154425392) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID154425392
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Nametert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)NNC(=O)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)c3ccccc3)[C@H]2SC1
InChIInChI=1S/C21H24N4O6S/c1-11(26)23-24-17(28)13-10-32-19-14(22-16(27)12-8-6-5-7-9-12)18(29)25(19)15(13)20(30)31-21(2,3)4/h5-9,14,19H,10H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)/t14?,19-/m1/s1
InChIKeyRRDICLORIHOBDN-JANGERMGSA-N
XLogP0.46
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 151756615
tert-butyl (6S)-7-acetamido-3-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54038297
tert-butyl (6R)-7-acetamido-3-carbonochloridoyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 88819444
(6S)-3-(acetamidocarbamoyl)-7-[(2-carboxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54143415
2-[[(6R)-3-(acetyloxymethyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]carbamoyl]benzoic acid
CID 70633183
(6R)-7-benzamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70597247
(6R,7R)-3-(acetyloxymethyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168143
methyl (6R)-7-benzamido-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008958
methyl (6R,7R)-7-benzamido-3-(bromomethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 69008022
(6R)-7-benzamido-3-(2-bromoethoxycarbonyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425367
tert-butyl (6R,7R)-3-ethyl-8-oxo-7-[(2-phenylethanethioyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131710421
(6R)-3-acetamido-7-[[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-phenylpropanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70636038

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 154425392) is tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)NNC(=O)C1=C(C(=O)OC(C)(C)C)N2C(=O)C(NC(=O)c3ccccc3)[C@H]2SC1.
What is the InChIKey of tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is RRDICLORIHOBDN-JANGERMGSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-11(26)23-24-17(28)13-10-32-19-14(22-16(27)12-8-6-5-7-9-12)18(29)25(19)15(13)20(30)31-21(2,3)4/h5-9,14,19H,10H2,1-4H3,(H,22,27)(H,23,26)(H,24,28)/t14?,19-/m1/s1.
What are the key properties of tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6R)-3-(acetamidocarbamoyl)-7-benzamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 154425392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).