(6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H18ClN3O6S — CID 22794668

IUPAC(6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)NCc3ccc(Cl)cc3)[C@H]2SC1
InChIInChI=1S/C18H18ClN3O6S/c1-9(23)28-7-11-8-29-16-13(15(24)22(16)14(11)17(25)26)21-18(27)20-6-10-2-4-12(19)5-3-10/h2-5,13,16H,6-8H2,1H3,(H,25,26)(H2,20,21,27)/t13-,16-/m1/s1
InChIKeyYOQYRPMDQDGWEX-CZUORRHYSA-N
MW439.88 g/mol
LogP1.32
Rot. Bonds6

About (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22794668) has the molecular formula C18H18ClN3O6S and a molecular weight of 439.88 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID22794668
Molecular FormulaC18H18ClN3O6S
Molecular Weight439.88 g/mol
Exact Mass439.06
IUPAC Name(6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)NCc3ccc(Cl)cc3)[C@H]2SC1
InChIInChI=1S/C18H18ClN3O6S/c1-9(23)28-7-11-8-29-16-13(15(24)22(16)14(11)17(25)26)21-18(27)20-6-10-2-4-12(19)5-3-10/h2-5,13,16H,6-8H2,1H3,(H,25,26)(H2,20,21,27)/t13-,16-/m1/s1
InChIKeyYOQYRPMDQDGWEX-CZUORRHYSA-N
XLogP1.32
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

Cephaloglycin
CID 19150
(6R,7R)-3-(acetyloxymethyl)-7-[(2-amino-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12302706
(6r,7r)-3-(Acetoxymethyl)-7-benzamido-8-oxo-5-thiaazabicyclo[4.2.0]-oct-2-ene-2-carboxylic acid
CID 14168143
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(4-chlorophenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 68239195
(6R,7R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90148174
(6R,7R)-7-[(4-chlorobenzoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90148175
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)7-(((((4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl)amino)phenylacetyl)amino)-8-oxo-, (6R-(6-alpha,7-beta(R*)))-
CID 3042451
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-(((1-(4-chlorophenyl)cyclopentyl)carbonyl)amino)-8-oxo-, monosodium salt, (6R-trans)-
CID 23680110
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((aminophenylacetyl)amino)-8-oxo-, dihydrate, (6R-(6alpha,7beta(R*)))-
CID 70610481
Cephaloglycin Dihydrate
CID 166592
3-(Acetoxymethyl)-7-[[2-[benzyl(methyl)carbamothioyl]sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3006696
(7R)-3-(acetyloxymethyl)-7-[[2-[benzylcarbamoyl-[(2-chlorophenyl)methoxy]amino]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 44265513

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22794668) is (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)NCc3ccc(Cl)cc3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YOQYRPMDQDGWEX-CZUORRHYSA-N. The full InChI is InChI=1S/C18H18ClN3O6S/c1-9(23)28-7-11-8-29-16-13(15(24)22(16)14(11)17(25)26)21-18(27)20-6-10-2-4-12(19)5-3-10/h2-5,13,16H,6-8H2,1H3,(H,25,26)(H2,20,21,27)/t13-,16-/m1/s1.
What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 439.88 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(acetyloxymethyl)-7-[(4-chlorophenyl)methylcarbamoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22794668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).