(2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide

C18H26N2O3S — CID 56623357

IUPAC(2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide
SMILESC[C@@H]1N2C(=O)C[C@H]2S(CO)(C(=O)N[C@H](C)c2ccccc2)C1(C)C
InChIInChI=1S/C18H26N2O3S/c1-12(14-8-6-5-7-9-14)19-17(23)24(11-21)16-10-15(22)20(16)13(2)18(24,3)4/h5-9,12-13,16,21H,10-11H2,1-4H3,(H,19,23)/t12-,13+,16-/m1/s1
InChIKeyGMGRILZGCBVAPR-DVOMOZLQSA-N
MW350.48 g/mol
LogP2.95
Rot. Bonds3

About (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide

(2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide (PubChem CID 56623357) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide.

Molecular Properties

Compound Name(2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide
PubChem CID56623357
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide
SMILESC[C@@H]1N2C(=O)C[C@H]2S(CO)(C(=O)N[C@H](C)c2ccccc2)C1(C)C
InChIInChI=1S/C18H26N2O3S/c1-12(14-8-6-5-7-9-14)19-17(23)24(11-21)16-10-15(22)20(16)13(2)18(24,3)4/h5-9,12-13,16,21H,10-11H2,1-4H3,(H,19,23)/t12-,13+,16-/m1/s1
InChIKeyGMGRILZGCBVAPR-DVOMOZLQSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide with MolForge

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Related Compounds

benzyl (2S,5R)-4-(hydroxymethyl)-3,3-dimethyl-7-oxo-4-[[(1R)-1-phenylethyl]carbamoyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70355752
3,3-dimethyl-N-[3-methyl-1-oxo-1-(1-phenylethylamino)pentan-2-yl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 4965531
1-(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 4964769
2-[2-[(3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]propanoylamino]-2-phenylacetic acid
CID 4966525
(1R)-2,2-dibromo-1-methyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 7329878
2,2-dibromo-1-methyl-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 3109732
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 23910468
1-(2-methylpropyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 113182040
2-[(Z)-1,2-diaminoethenyl]-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 174176847
1-(3-methylbutyl)-5-oxo-N-(1-phenylethyl)pyrrolidine-3-carboxamide
CID 113185589
2-cyano-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144900037
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide?
The IUPAC name of (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide (CID 56623357) is (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide.
What is the SMILES notation for (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide?
The canonical SMILES for (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide is C[C@@H]1N2C(=O)C[C@H]2S(CO)(C(=O)N[C@H](C)c2ccccc2)C1(C)C.
What is the InChIKey of (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide?
The InChIKey is GMGRILZGCBVAPR-DVOMOZLQSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-12(14-8-6-5-7-9-14)19-17(23)24(11-21)16-10-15(22)20(16)13(2)18(24,3)4/h5-9,12-13,16,21H,10-11H2,1-4H3,(H,19,23)/t12-,13+,16-/m1/s1.
What are the key properties of (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide?
(2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide has a molecular weight of 350.48 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-4-(hydroxymethyl)-2,3,3-trimethyl-7-oxo-N-[(1R)-1-phenylethyl]-4λ4-thia-1-azabicyclo[3.2.0]heptane-4-carboxamide is sourced from PubChem (CID 56623357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).