(6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid

C23H20N2O5S — CID 57075281

IUPAC(6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C3CC(c4ccccc4)[C@@H]3[S@](=O)[C@H]12
InChIInChI=1S/C23H20N2O5S/c26-17(11-13-7-3-1-4-8-13)24-18-21(27)25-19(23(28)29)16-12-15(14-9-5-2-6-10-14)20(16)31(30)22(18)25/h1-10,15,18,20,22H,11-12H2,(H,24,26)(H,28,29)/t15?,18-,20+,22-,31+/m1/s1
InChIKeySUMHJLJLEDJASE-FHGIQWLISA-N
MW436.49 g/mol
LogP1.54
Rot. Bonds5

About (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid

(6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid (PubChem CID 57075281) has the molecular formula C23H20N2O5S and a molecular weight of 436.49 g/mol. Its IUPAC name is (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
PubChem CID57075281
Molecular FormulaC23H20N2O5S
Molecular Weight436.49 g/mol
Exact Mass436.11
IUPAC Name(6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C3CC(c4ccccc4)[C@@H]3[S@](=O)[C@H]12
InChIInChI=1S/C23H20N2O5S/c26-17(11-13-7-3-1-4-8-13)24-18-21(27)25-19(23(28)29)16-12-15(14-9-5-2-6-10-14)20(16)31(30)22(18)25/h1-10,15,18,20,22H,11-12H2,(H,24,26)(H,28,29)/t15?,18-,20+,22-,31+/m1/s1
InChIKeySUMHJLJLEDJASE-FHGIQWLISA-N
XLogP1.54
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(6S)-4-bromo-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22821354
(6S)-3,4-bis(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70552360
(5S,6R,7R)-3-(bromomethyl)-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67843057
(5S,6R,7R)-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11873140
(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
(5S,6R)-3-methoxycarbonyl-7-oxo-6-[(2-phenylacetyl)amino]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 102011005
(6R)-3-(bromomethyl)-4-[(4-methoxyphenyl)methyl]-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154476743
(6R,7R)-8-oxo-3-[(2R)-oxolan-2-yl]-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70256286
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(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
(4-methoxyphenyl)methyl (6S)-4-bromo-3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54462575

Frequently Asked Questions

What is the IUPAC name of (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid (CID 57075281) is (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=C3CC(c4ccccc4)[C@@H]3[S@](=O)[C@H]12.
What is the InChIKey of (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid?
The InChIKey is SUMHJLJLEDJASE-FHGIQWLISA-N. The full InChI is InChI=1S/C23H20N2O5S/c26-17(11-13-7-3-1-4-8-13)24-18-21(27)25-19(23(28)29)16-12-15(14-9-5-2-6-10-14)20(16)31(30)22(18)25/h1-10,15,18,20,22H,11-12H2,(H,24,26)(H,28,29)/t15?,18-,20+,22-,31+/m1/s1.
What are the key properties of (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid?
(6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid has a molecular weight of 436.49 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S,8R,9R)-7,10-dioxo-5-phenyl-9-[(2-phenylacetyl)amino]-7λ4-thia-1-azatricyclo[6.2.0.03,6]dec-2-ene-2-carboxylic acid is sourced from PubChem (CID 57075281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).