methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate

C20H20N2O6S — CID 10454571

IUPACmethyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate
SMILESCOC(=O)C1=C2C=C(C)C(O)[C@@H]2S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
InChIInChI=1S/C20H20N2O6S/c1-10-8-12-15(20(26)27-2)22-18(25)14(19(22)29-17(12)16(10)24)21-13(23)9-28-11-6-4-3-5-7-11/h3-8,14,16-17,19,24H,9H2,1-2H3,(H,21,23)/t14-,16?,17-,19-/m1/s1
InChIKeyQGEXGUAMVOOTMD-JMFFEPEMSA-N
MW416.46 g/mol
LogP0.58
Rot. Bonds5

About methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate

methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate (PubChem CID 10454571) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate
PubChem CID10454571
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Namemethyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate
SMILESCOC(=O)C1=C2C=C(C)C(O)[C@@H]2S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12
InChIInChI=1S/C20H20N2O6S/c1-10-8-12-15(20(26)27-2)22-18(25)14(19(22)29-17(12)16(10)24)21-13(23)9-28-11-6-4-3-5-7-11/h3-8,14,16-17,19,24H,9H2,1-2H3,(H,21,23)/t14-,16?,17-,19-/m1/s1
InChIKeyQGEXGUAMVOOTMD-JMFFEPEMSA-N
XLogP0.58
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate with MolForge

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Related Compounds

(4S,6S)-4-methoxy-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57051575
methyl (5R,6R)-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 70548710
methyl (6S,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54394615
dimethyl 2-[[(6S)-2-acetyloxycarbonyl-3-(acetyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl]methyl]propanedioate
CID 88832163
(2R,6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 124637560
(6S)-4-(chloromethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 57108103
(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
4-(2,2-dimethylpropanoyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1,3-diazabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70512309
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925
(6R,7R)-8-oxo-3-[(2R)-5-oxooxolan-2-yl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67857036
(6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154413000
(4E,6R)-4-(acetyloxymethylidene)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70541833

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate?
The IUPAC name of methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate (CID 10454571) is methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate.
What is the SMILES notation for methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate?
The canonical SMILES for methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate is COC(=O)C1=C2C=C(C)C(O)[C@@H]2S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N12.
What is the InChIKey of methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate?
The InChIKey is QGEXGUAMVOOTMD-JMFFEPEMSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-10-8-12-15(20(26)27-2)22-18(25)14(19(22)29-17(12)16(10)24)21-13(23)9-28-11-6-4-3-5-7-11/h3-8,14,16-17,19,24H,9H2,1-2H3,(H,21,23)/t14-,16?,17-,19-/m1/s1.
What are the key properties of methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate?
methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate has a molecular weight of 416.46 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3R,4R)-11-hydroxy-10-methyl-5-oxo-4-[(2-phenoxyacetyl)amino]-2-thia-6-azatricyclo[6.3.0.03,6]undeca-7,9-diene-7-carboxylate is sourced from PubChem (CID 10454571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).