sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

C17H15N2NaO6S — CID 23700643

IUPACsodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC[C@H]1CC(=O)O[C@]12C(=O)[O-].[Na+]
InChIInChI=1S/C17H16N2O6S.Na/c20-11(6-9-4-2-1-3-5-9)18-13-14(22)19-15(13)26-8-10-7-12(21)25-17(10,19)16(23)24;/h1-5,10,13,15H,6-8H2,(H,18,20)(H,23,24);/q;+1/p-1/t10-,13-,15-,17+;/m1./s1
InChIKeyBYJVYJAUCXSQMH-UJRUQBPGSA-M
MW398.37 g/mol
LogP-4.36
Rot. Bonds4

About sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate

sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (PubChem CID 23700643) has the molecular formula C17H15N2NaO6S and a molecular weight of 398.37 g/mol. Its IUPAC name is sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.

Molecular Properties

Compound Namesodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
PubChem CID23700643
Molecular FormulaC17H15N2NaO6S
Molecular Weight398.37 g/mol
Exact Mass398.05
IUPAC Namesodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
SMILESO=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC[C@H]1CC(=O)O[C@]12C(=O)[O-].[Na+]
InChIInChI=1S/C17H16N2O6S.Na/c20-11(6-9-4-2-1-3-5-9)18-13-14(22)19-15(13)26-8-10-7-12(21)25-17(10,19)16(23)24;/h1-5,10,13,15H,6-8H2,(H,18,20)(H,23,24);/q;+1/p-1/t10-,13-,15-,17+;/m1./s1
InChIKeyBYJVYJAUCXSQMH-UJRUQBPGSA-M
XLogP-4.36
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 5-4.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate with MolForge

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Related Compounds

sodium (1R,4R,5R,8R)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 23700642
(1R,4R,5R,8R)-4-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 15117624
(6S)-3,8-dioxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 54020590
N-[(6R)-2-iodo-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-phenylacetamide
CID 134260107
potassium (5S)-7-oxo-6-[(2-phenylacetyl)amino]spiro[4-thia-1-azabicyclo[3.2.0]heptane-3,1'-cyclopentane]-2-carboxylate
CID 23675162
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-N-(1-formyl-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecan-4-yl)acetamide
CID 145179285
benzyl (5R)-3,3-dichloro-2-methyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70468853
chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
(6R,7R)-3-formyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 88632470
methyl (6S)-3-iodo-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 54467203
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid azide
CID 86736687

Frequently Asked Questions

What is the IUPAC name of sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?
The IUPAC name of sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate (CID 23700643) is sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate.
What is the SMILES notation for sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?
The canonical SMILES for sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC[C@H]1CC(=O)O[C@]12C(=O)[O-].[Na+].
What is the InChIKey of sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?
The InChIKey is BYJVYJAUCXSQMH-UJRUQBPGSA-M. The full InChI is InChI=1S/C17H16N2O6S.Na/c20-11(6-9-4-2-1-3-5-9)18-13-14(22)19-15(13)26-8-10-7-12(21)25-17(10,19)16(23)24;/h1-5,10,13,15H,6-8H2,(H,18,20)(H,23,24);/q;+1/p-1/t10-,13-,15-,17+;/m1./s1.
What are the key properties of sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate?
sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate has a molecular weight of 398.37 g/mol, XLogP of -4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,4R,5R,8S)-3,10-dioxo-4-[(2-phenylacetyl)amino]-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate is sourced from PubChem (CID 23700643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).