(2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H25N3O5S — CID 10938933

IUPAC(2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCN1CCCC1=O
InChIInChI=1S/C21H25N3O5S/c1-21(2)17(20(28)29-12-23-10-6-9-15(23)26)24-18(27)16(19(24)30-21)22-14(25)11-13-7-4-3-5-8-13/h3-5,7-8,16-17,19H,6,9-12H2,1-2H3,(H,22,25)/t16-,17+,19?/m1/s1
InChIKeyMYXXEVZVHNNCCK-FQZXCLDYSA-N
MW431.51 g/mol
LogP0.90
Rot. Bonds6

About (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10938933) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10938933
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name(2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)SC2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCN1CCCC1=O
InChIInChI=1S/C21H25N3O5S/c1-21(2)17(20(28)29-12-23-10-6-9-15(23)26)24-18(27)16(19(24)30-21)22-14(25)11-13-7-4-3-5-8-13/h3-5,7-8,16-17,19H,6,9-12H2,1-2H3,(H,22,25)/t16-,17+,19?/m1/s1
InChIKeyMYXXEVZVHNNCCK-FQZXCLDYSA-N
XLogP0.90
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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Related Compounds

chloromethyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13277548
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-trichloroethyl (2S,5S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70594015
2-oxopropyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 3730404
4-O-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 58877506
(5S)-6-[[2-(3-carboxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70421999
(4-methoxyphenyl)methyl 3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 85314793
benzhydryl (6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 90474570
2-[3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxyethyl-diethylazanium iodide
CID 23424041
2-(diethylamino)ethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;molecular hydrogen
CID 173164617
decanoyloxymethyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 160871863
methyl 3,3-dimethyl-7-oxo-6-(3-phenylpropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20534611

Frequently Asked Questions

What is the IUPAC name of (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10938933) is (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)SC2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)OCN1CCCC1=O.
What is the InChIKey of (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is MYXXEVZVHNNCCK-FQZXCLDYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-21(2)17(20(28)29-12-23-10-6-9-15(23)26)24-18(27)16(19(24)30-21)22-14(25)11-13-7-4-3-5-8-13/h3-5,7-8,16-17,19H,6,9-12H2,1-2H3,(H,22,25)/t16-,17+,19?/m1/s1.
What are the key properties of (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 431.51 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxopyrrolidin-1-yl)methyl (2S,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10938933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).