[(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate

C30H35N5O6S — CID 89108519

IUPAC[(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate
SMILESCCN(CCN(C)C(=O)NC(C(=O)OC[C@]1(C)SC2/C(=C\c3ccccn3)C(=O)N2C1C)c1ccccc1)C(=O)C=O
InChIInChI=1S/C30H35N5O6S/c1-5-34(24(37)18-36)16-15-33(4)29(40)32-25(21-11-7-6-8-12-21)28(39)41-19-30(3)20(2)35-26(38)23(27(35)42-30)17-22-13-9-10-14-31-22/h6-14,17-18,20,25,27H,5,15-16,19H2,1-4H3,(H,32,40)/b23-17-/t20?,25?,27?,30-/m0/s1
InChIKeyRYHXNSLETFLOBS-MLQJRFTFSA-N
MW593.71 g/mol
LogP2.50
Rot. Bonds11

About [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate

[(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate (PubChem CID 89108519) has the molecular formula C30H35N5O6S and a molecular weight of 593.71 g/mol. Its IUPAC name is [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate.

Molecular Properties

Compound Name[(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate
PubChem CID89108519
Molecular FormulaC30H35N5O6S
Molecular Weight593.71 g/mol
Exact Mass593.23
IUPAC Name[(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate
SMILESCCN(CCN(C)C(=O)NC(C(=O)OC[C@]1(C)SC2/C(=C\c3ccccn3)C(=O)N2C1C)c1ccccc1)C(=O)C=O
InChIInChI=1S/C30H35N5O6S/c1-5-34(24(37)18-36)16-15-33(4)29(40)32-25(21-11-7-6-8-12-21)28(39)41-19-30(3)20(2)35-26(38)23(27(35)42-30)17-22-13-9-10-14-31-22/h6-14,17-18,20,25,27H,5,15-16,19H2,1-4H3,(H,32,40)/b23-17-/t20?,25?,27?,30-/m0/s1
InChIKeyRYHXNSLETFLOBS-MLQJRFTFSA-N
XLogP2.50
TPSA129.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.71
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate with MolForge

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Related Compounds

(2S,3R,5R,6Z)-3-methyl-7-oxo-3-[(2-phenylacetyl)oxymethyl]-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10456211
benzhydryl (2S,3R)-3-(carbamoyloxymethyl)-3-methyl-7-oxo-6-[[4-[(tritylamino)methyl]-2-pyridinyl]methylidene]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 91210274
benzhydryl (2S,3R,6Z)-3-[[tert-butyl(dimethyl)silyl]oxycarbamoyloxymethyl]-6-[[4-[[tert-butyl(dimethyl)silyl]oxycarbamoyl]-2-pyridinyl]methylidene]-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 59142609
benzhydryl (2R,3R,6E)-3-(hydrazinecarbonyloxymethyl)-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 158951254
(2R,3R,6E)-3-[2-(diaminomethylideneamino)ethylcarbamoyloxymethyl]-3-methyl-7-oxo-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 160588755
benzhydryl (6R,7Z)-3-(methoxymethyl)-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 101033814
(2R,3R,6E)-3-methyl-7-oxo-3-(pyridin-4-ylcarbamoyloxymethyl)-6-(pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 153037190
(6S)-8-oxo-3-(2-pyridin-2-ylethenyl)-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylic acid
CID 91167720
(2S,3R,5R,6Z)-3-formyl-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 44624985
methyl 2-[(5Z)-4-oxo-5-(pyridin-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
CID 19197767
(2S,3R,5R)-3-methyl-4,4,7-trioxo-6-(pyridin-2-ylmethylidene)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2,3-dicarboxylic acid
CID 91481711
benzhydryl (2R,6R,7Z)-3-[(E)-2-cyanoethenyl]-8-oxo-7-(pyridin-2-ylmethylidene)-5-thia-1-azabicyclo[4.2.0]oct-3-ene-2-carboxylate
CID 101033746

Frequently Asked Questions

What is the IUPAC name of [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate?
The IUPAC name of [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate (CID 89108519) is [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate.
What is the SMILES notation for [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate?
The canonical SMILES for [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate is CCN(CCN(C)C(=O)NC(C(=O)OC[C@]1(C)SC2/C(=C\c3ccccn3)C(=O)N2C1C)c1ccccc1)C(=O)C=O.
What is the InChIKey of [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate?
The InChIKey is RYHXNSLETFLOBS-MLQJRFTFSA-N. The full InChI is InChI=1S/C30H35N5O6S/c1-5-34(24(37)18-36)16-15-33(4)29(40)32-25(21-11-7-6-8-12-21)28(39)41-19-30(3)20(2)35-26(38)23(27(35)42-30)17-22-13-9-10-14-31-22/h6-14,17-18,20,25,27H,5,15-16,19H2,1-4H3,(H,32,40)/b23-17-/t20?,25?,27?,30-/m0/s1.
What are the key properties of [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate?
[(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate has a molecular weight of 593.71 g/mol, XLogP of 2.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6Z)-2,3-dimethyl-7-oxo-6-(pyridin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]heptan-3-yl]methyl 2-[[2-[ethyl(oxaldehydoyl)amino]ethyl-methylcarbamoyl]amino]-2-phenylacetate is sourced from PubChem (CID 89108519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).