(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

C17H16N2O7S — CID 15117624

IUPAC(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
SMILESO=C1C[C@H]2CS[C@@H]3[C@H](NC(=O)[C@H](O)c4ccccc4)C(=O)N3[C@@]2(C(=O)O)O1
InChIInChI=1S/C17H16N2O7S/c20-10-6-9-7-27-15-11(14(23)19(15)17(9,26-10)16(24)25)18-13(22)12(21)8-4-2-1-3-5-8/h1-5,9,11-12,15,21H,6-7H2,(H,18,22)(H,24,25)/t9-,11+,12+,15+,17+/m0/s1
InChIKeySVLYDGFNLSPXOY-SVVGILSMSA-N
MW392.39 g/mol
LogP-0.54
Rot. Bonds4

About (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

(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 (PubChem CID 15117624) has the molecular formula C17H16N2O7S and a molecular weight of 392.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID15117624
Molecular FormulaC17H16N2O7S
Molecular Weight392.39 g/mol
Exact Mass392.07
IUPAC Name(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
SMILESO=C1C[C@H]2CS[C@@H]3[C@H](NC(=O)[C@H](O)c4ccccc4)C(=O)N3[C@@]2(C(=O)O)O1
InChIInChI=1S/C17H16N2O7S/c20-10-6-9-7-27-15-11(14(23)19(15)17(9,26-10)16(24)25)18-13(22)12(21)8-4-2-1-3-5-8/h1-5,9,11-12,15,21H,6-7H2,(H,18,22)(H,24,25)/t9-,11+,12+,15+,17+/m0/s1
InChIKeySVLYDGFNLSPXOY-SVVGILSMSA-N
XLogP-0.54
TPSA133.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 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
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
(2S,4S,6S,7S)-7-[(2-hydroxy-2-phenylacetyl)amino]-4-methyl-8-oxo-5-thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylic acid
CID 57113023
(1R,4R,5R,8S)-4-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylic acid
CID 15117598
(6S)-7-[(2-hydroxy-2-phenylacetyl)amino]-3-methylidene-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 18594532
N-(5,7-dimethyl-2-adamantyl)-2-hydroxy-2-phenylacetamide
CID 101098215
(2S)-2-hydroxy-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylacetamide
CID 97237159
2-amino-N-[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-phenylacetamide
CID 70504431
(6R)-3-(acetylsulfanylmethyl)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-4-carboxylic acid
CID 88823327
N-[(5R)-3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-hydroxy-2-phenylacetamide
CID 70604260
(6S,7R)-7-[(2-hydroxy-2-phenylacetyl)amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57030888
3-methylbut-2-enyl (1R,4R,5R,8R)-4-[[(2Z)-2-(2-amino-2-oxoethoxy)imino-2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3,10-dioxo-11-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undecane-1-carboxylate
CID 135193922

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@H]2CS[C@@H]3[C@H](NC(=O)[C@H](O)c4ccccc4)C(=O)N3[C@@]2(C(=O)O)O1.
What is the InChIKey of (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?
The InChIKey is SVLYDGFNLSPXOY-SVVGILSMSA-N. The full InChI is InChI=1S/C17H16N2O7S/c20-10-6-9-7-27-15-11(14(23)19(15)17(9,26-10)16(24)25)18-13(22)12(21)8-4-2-1-3-5-8/h1-5,9,11-12,15,21H,6-7H2,(H,18,22)(H,24,25)/t9-,11+,12+,15+,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 392.39 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 15117624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).