(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H25ClN2O6S — CID 70635825

IUPAC(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)OC(C(C)C)C1(C(=O)O)CS[C@@H]2C(N(C(C)=O)c3cccc(Cl)c3)C(=O)N2C1
InChIInChI=1S/C21H25ClN2O6S/c1-11(2)17(30-13(4)26)21(20(28)29)9-23-18(27)16(19(23)31-10-21)24(12(3)25)15-7-5-6-14(22)8-15/h5-8,11,16-17,19H,9-10H2,1-4H3,(H,28,29)/t16?,17?,19-,21?/m1/s1
InChIKeyFEPWYWBDPKNNNX-JDKNDNFBSA-N
MW468.96 g/mol
LogP2.64
Rot. Bonds6

About (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 70635825) has the molecular formula C21H25ClN2O6S and a molecular weight of 468.96 g/mol. Its IUPAC name is (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID70635825
Molecular FormulaC21H25ClN2O6S
Molecular Weight468.96 g/mol
Exact Mass468.11
IUPAC Name(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCC(=O)OC(C(C)C)C1(C(=O)O)CS[C@@H]2C(N(C(C)=O)c3cccc(Cl)c3)C(=O)N2C1
InChIInChI=1S/C21H25ClN2O6S/c1-11(2)17(30-13(4)26)21(20(28)29)9-23-18(27)16(19(23)31-10-21)24(12(3)25)15-7-5-6-14(22)8-15/h5-8,11,16-17,19H,9-10H2,1-4H3,(H,28,29)/t16?,17?,19-,21?/m1/s1
InChIKeyFEPWYWBDPKNNNX-JDKNDNFBSA-N
XLogP2.64
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 70635825) is (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CC(=O)OC(C(C)C)C1(C(=O)O)CS[C@@H]2C(N(C(C)=O)c3cccc(Cl)c3)C(=O)N2C1.
What is the InChIKey of (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is FEPWYWBDPKNNNX-JDKNDNFBSA-N. The full InChI is InChI=1S/C21H25ClN2O6S/c1-11(2)17(30-13(4)26)21(20(28)29)9-23-18(27)16(19(23)31-10-21)24(12(3)25)15-7-5-6-14(22)8-15/h5-8,11,16-17,19H,9-10H2,1-4H3,(H,28,29)/t16?,17?,19-,21?/m1/s1.
What are the key properties of (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 468.96 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-(N-acetyl-3-chloroanilino)-3-(1-acetyloxy-2-methylpropyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 70635825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).