(6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid

C19H18N2O5S — CID 54061246

IUPAC(6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
SMILESCCOC1=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3S[C@@H]12
InChIInChI=1S/C19H18N2O5S/c1-2-26-12-9-11-15(19(24)25)21-17(23)14(18(21)27-16(11)12)20-13(22)8-10-6-4-3-5-7-10/h3-7,9,14,16,18H,2,8H2,1H3,(H,20,22)(H,24,25)/t14-,16-,18-/m1/s1
InChIKeyLZVZTTVDRCASAJ-QGPMSJSTSA-N
MW386.43 g/mol
LogP1.27
Rot. Bonds6

About (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid

(6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid (PubChem CID 54061246) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
PubChem CID54061246
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name(6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
SMILESCCOC1=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3S[C@@H]12
InChIInChI=1S/C19H18N2O5S/c1-2-26-12-9-11-15(19(24)25)21-17(23)14(18(21)27-16(11)12)20-13(22)8-10-6-4-3-5-7-10/h3-7,9,14,16,18H,2,8H2,1H3,(H,20,22)(H,24,25)/t14-,16-,18-/m1/s1
InChIKeyLZVZTTVDRCASAJ-QGPMSJSTSA-N
XLogP1.27
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid with MolForge

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Related Compounds

(6R,8R,9R)-10-oxo-9-[(2-phenylacetyl)amino]-5-trimethylsilyl-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 54325284
(6S,8R,9R)-4,5-dimethyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid
CID 57230372
(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57265891
(5S,6S,8R,9R)-5-butyl-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
CID 54184669
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156
(4-methoxyphenyl)methyl (6R,8R,9R)-10-oxo-5-phenyl-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylate
CID 10697670
trimethylsilyl (6R,7R)-4-bromo-3-(bromomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67791567
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(1R,2R,4R,5R,10S)-6-oxo-5-[(2-phenylacetyl)amino]-13-oxa-3-thia-7-azatetracyclo[8.2.1.02,9.04,7]trideca-8,11-diene-8-carboxylic acid
CID 10022896
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
3-[(2,6-dimethylpyridin-1-ium-1-yl)methyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131879999

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid?
The IUPAC name of (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid (CID 54061246) is (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid.
What is the SMILES notation for (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid?
The canonical SMILES for (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid is CCOC1=CC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3S[C@@H]12.
What is the InChIKey of (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid?
The InChIKey is LZVZTTVDRCASAJ-QGPMSJSTSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-2-26-12-9-11-15(19(24)25)21-17(23)14(18(21)27-16(11)12)20-13(22)8-10-6-4-3-5-7-10/h3-7,9,14,16,18H,2,8H2,1H3,(H,20,22)(H,24,25)/t14-,16-,18-/m1/s1.
What are the key properties of (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid?
(6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9R)-5-ethoxy-10-oxo-9-[(2-phenylacetyl)amino]-7-thia-1-azatricyclo[6.2.0.03,6]deca-2,4-diene-2-carboxylic acid is sourced from PubChem (CID 54061246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).