(6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C24H24N2O6S2 — CID 67658324

IUPAC(6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCCOC(=O)c1ccccc1SC1(C(=O)O)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1
InChIInChI=1S/C24H24N2O6S2/c1-2-32-22(29)16-10-6-7-11-17(16)34-24(23(30)31)13-26-20(28)19(21(26)33-14-24)25-18(27)12-15-8-4-3-5-9-15/h3-11,19,21H,2,12-14H2,1H3,(H,25,27)(H,30,31)/t19-,21-,24?/m1/s1
InChIKeyXCVKZOAMVBSSKC-MRBOTJLVSA-N
MW500.60 g/mol
LogP2.42
Rot. Bonds8

About (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 67658324) has the molecular formula C24H24N2O6S2 and a molecular weight of 500.60 g/mol. Its IUPAC name is (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
PubChem CID67658324
Molecular FormulaC24H24N2O6S2
Molecular Weight500.60 g/mol
Exact Mass500.11
IUPAC Name(6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
SMILESCCOC(=O)c1ccccc1SC1(C(=O)O)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1
InChIInChI=1S/C24H24N2O6S2/c1-2-32-22(29)16-10-6-7-11-17(16)34-24(23(30)31)13-26-20(28)19(21(26)33-14-24)25-18(27)12-15-8-4-3-5-9-15/h3-11,19,21H,2,12-14H2,1H3,(H,25,27)(H,30,31)/t19-,21-,24?/m1/s1
InChIKeyXCVKZOAMVBSSKC-MRBOTJLVSA-N
XLogP2.42
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid with MolForge

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Related Compounds

(6R)-3-(2,5-dichlorophenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174402245
benzhydryl (6R,7R)-3-[2-(hydroxymethyl)phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 174366087
(6R,7R)-3-[4-[2-(hydroxymethyl)phenyl]phenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67714497
(6R)-7-[[2-(4-chlorophenyl)acetyl]amino]-3-[2-(furan-2-yl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 174366392
(6R,7R)-8-oxo-7-[(2-phenylacetyl)amino]-3-[(4-pyridin-4-yl-1,3-thiazol-2-yl)sulfanyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 122454706
(6R,7R)-3-[7-(hydroxymethyl)dibenzofuran-3-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67657576
methylsulfanylmethyl (6R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70361136
(6R,7R)-7-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]-8-oxo-3-[2-phenyl-4-(trifluoromethoxy)phenyl]sulfanyl-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67712799
(6R,7R)-3-[4-(4,5-dihydro-1H-imidazol-2-ylsulfanylmethyl)-2-iodophenyl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67677656
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67894782
(6R,7R)-7-amino-3-(2-bromo-4-ethoxycarbonylphenyl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
CID 67712618
methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54467203

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The IUPAC name of (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 67658324) is (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.
What is the SMILES notation for (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The canonical SMILES for (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is CCOC(=O)c1ccccc1SC1(C(=O)O)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2C1.
What is the InChIKey of (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
The InChIKey is XCVKZOAMVBSSKC-MRBOTJLVSA-N. The full InChI is InChI=1S/C24H24N2O6S2/c1-2-32-22(29)16-10-6-7-11-17(16)34-24(23(30)31)13-26-20(28)19(21(26)33-14-24)25-18(27)12-15-8-4-3-5-9-15/h3-11,19,21H,2,12-14H2,1H3,(H,25,27)(H,30,31)/t19-,21-,24?/m1/s1.
What are the key properties of (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?
(6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 500.60 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-3-(2-ethoxycarbonylphenyl)sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 67658324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).