(6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H22N2O4S — CID 3065462

IUPAC(6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C3(c4ccccc4)CCCC3)[C@H]2SC1
InChIInChI=1S/C20H22N2O4S/c1-12-11-27-17-14(16(23)22(17)15(12)18(24)25)21-19(26)20(9-5-6-10-20)13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3,(H,21,26)(H,24,25)/t14-,17-/m1/s1
InChIKeyAIWZOOCGVSNWIT-RHSMWYFYSA-N
MW386.47 g/mol
LogP2.26
Rot. Bonds4

About (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 3065462) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID3065462
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name(6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C3(c4ccccc4)CCCC3)[C@H]2SC1
InChIInChI=1S/C20H22N2O4S/c1-12-11-27-17-14(16(23)22(17)15(12)18(24)25)21-19(26)20(9-5-6-10-20)13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3,(H,21,26)(H,24,25)/t14-,17-/m1/s1
InChIKeyAIWZOOCGVSNWIT-RHSMWYFYSA-N
XLogP2.26
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

Cephalexin
CID 27447
Penicillin G
CID 5904
Cefaclor
CID 51039
Penicillins
CID 2349
Cephaloglycin
CID 19150
Cephalexin Monohydrate
CID 62921
Cefaclor Monohydrate
CID 51038
Cephalosporin G
CID 68940
Cephalexin Hydrochloride
CID 62979
(6R,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 6560168
(6R-(6alpha,7beta))-7-(Aminophenylacetamido)-3-chloro-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 40958
(6R,7R)-7-[(2-amino-2-phenylacetyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 194216

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 3065462) is (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C3(c4ccccc4)CCCC3)[C@H]2SC1.
What is the InChIKey of (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is AIWZOOCGVSNWIT-RHSMWYFYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-12-11-27-17-14(16(23)22(17)15(12)18(24)25)21-19(26)20(9-5-6-10-20)13-7-3-2-4-8-13/h2-4,7-8,14,17H,5-6,9-11H2,1H3,(H,21,26)(H,24,25)/t14-,17-/m1/s1.
What are the key properties of (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 386.47 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-methyl-8-oxo-7-[(1-phenylcyclopentanecarbonyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 3065462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).