(2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

C23H21N3O4S — CID 46887754

IUPAC(2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21N3O4S/c1-23(2)17(18(27)24-12-13-8-4-3-5-9-13)26-21(30)16(22(26)31-23)25-19(28)14-10-6-7-11-15(14)20(25)29/h3-11,16-17,22H,12H2,1-2H3,(H,24,27)/t16-,17+,22-/m1/s1
InChIKeyIOIZJJAYUVTSQN-HYFFOGBASA-N
MW435.51 g/mol
LogP2.03
Rot. Bonds4

About (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide

(2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (PubChem CID 46887754) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
PubChem CID46887754
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC Name(2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
SMILESCC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCc1ccccc1
InChIInChI=1S/C23H21N3O4S/c1-23(2)17(18(27)24-12-13-8-4-3-5-9-13)26-21(30)16(22(26)31-23)25-19(28)14-10-6-7-11-15(14)20(25)29/h3-11,16-17,22H,12H2,1-2H3,(H,24,27)/t16-,17+,22-/m1/s1
InChIKeyIOIZJJAYUVTSQN-HYFFOGBASA-N
XLogP2.03
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide with MolForge

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Related Compounds

methyl (3R,5R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70623274
(4-nitrophenyl)methyl (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
2,2-dimethyl-N-[(4-methylphenyl)methyl]-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 4588285
(3R,9bR)-N-[(4-chlorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7722937
(3R,9bS)-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 7722615
3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-propyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 13241760
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-N-prop-2-enyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
CID 165367095
(4-methoxyphenyl)methyl (2S,3S,5R,6R)-3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23255727
(3R,9bS)-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 40853384
[(2S,5R,6R)-6-(benzylcarbamoylamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]oxy-triethylazanium
CID 76685233
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
N-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
CID 3826455

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The IUPAC name of (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide (CID 46887754) is (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide.
What is the SMILES notation for (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The canonical SMILES for (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is CC1(C)S[C@@H]2[C@H](N3C(=O)c4ccccc4C3=O)C(=O)N2[C@H]1C(=O)NCc1ccccc1.
What is the InChIKey of (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
The InChIKey is IOIZJJAYUVTSQN-HYFFOGBASA-N. The full InChI is InChI=1S/C23H21N3O4S/c1-23(2)17(18(27)24-12-13-8-4-3-5-9-13)26-21(30)16(22(26)31-23)25-19(28)14-10-6-7-11-15(14)20(25)29/h3-11,16-17,22H,12H2,1-2H3,(H,24,27)/t16-,17+,22-/m1/s1.
What are the key properties of (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide?
(2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-N-benzyl-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide is sourced from PubChem (CID 46887754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).