(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H24N2O6S — CID 67897661

IUPAC(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCNC1C(=O)N2C(C(=O)O)=C(COC(=O)CC(C)=O)CS[C@H]12
InChIInChI=1S/C17H24N2O6S/c1-3-4-5-6-18-13-15(22)19-14(17(23)24)11(9-26-16(13)19)8-25-12(21)7-10(2)20/h13,16,18H,3-9H2,1-2H3,(H,23,24)/t13?,16-/m1/s1
InChIKeyLQTNCLWKXPKEJD-FQNRMIAFSA-N
MW384.45 g/mol
LogP0.91
Rot. Bonds10

About (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67897661) has the molecular formula C17H24N2O6S and a molecular weight of 384.45 g/mol. Its IUPAC name is (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67897661
Molecular FormulaC17H24N2O6S
Molecular Weight384.45 g/mol
Exact Mass384.14
IUPAC Name(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCNC1C(=O)N2C(C(=O)O)=C(COC(=O)CC(C)=O)CS[C@H]12
InChIInChI=1S/C17H24N2O6S/c1-3-4-5-6-18-13-15(22)19-14(17(23)24)11(9-26-16(13)19)8-25-12(21)7-10(2)20/h13,16,18H,3-9H2,1-2H3,(H,23,24)/t13?,16-/m1/s1
InChIKeyLQTNCLWKXPKEJD-FQNRMIAFSA-N
XLogP0.91
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70484840
(6R,7S)-3-methyl-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70516741
(6R,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70542433
(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67694119
(6S,7R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-[(2-phenyl-2-sulfoacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54390941
(6S)-3-(methoxymethyl)-8-oxo-7-(3-oxobutanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54189631
(6S)-3-(hydroxyiminomethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88836526
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
3-methyl-8-oxo-7-(propylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 118496653
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67897661) is (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCNC1C(=O)N2C(C(=O)O)=C(COC(=O)CC(C)=O)CS[C@H]12.
What is the InChIKey of (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is LQTNCLWKXPKEJD-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H24N2O6S/c1-3-4-5-6-18-13-15(22)19-14(17(23)24)11(9-26-16(13)19)8-25-12(21)7-10(2)20/h13,16,18H,3-9H2,1-2H3,(H,23,24)/t13?,16-/m1/s1.
What are the key properties of (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 384.45 g/mol, XLogP of 0.91, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-3-(3-oxobutanoyloxymethyl)-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67897661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).