(5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C16H26N2O5SSi — CID 70543122

IUPAC(5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O[Si](C)(C)C)[C@H]2C1
InChIInChI=1S/C16H26N2O5SSi/c1-9(23-25(3,4)5)13-11-8-12(24-7-6-17-10(2)19)14(16(21)22)18(11)15(13)20/h9,11,13H,6-8H2,1-5H3,(H,17,19)(H,21,22)/t9-,11+,13+/m0/s1
InChIKeyYFPKUPCHTZSROZ-UFGOTCBOSA-N
MW386.55 g/mol
LogP1.62
Rot. Bonds8

About (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70543122) has the molecular formula C16H26N2O5SSi and a molecular weight of 386.55 g/mol. Its IUPAC name is (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70543122
Molecular FormulaC16H26N2O5SSi
Molecular Weight386.55 g/mol
Exact Mass386.13
IUPAC Name(5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O[Si](C)(C)C)[C@H]2C1
InChIInChI=1S/C16H26N2O5SSi/c1-9(23-25(3,4)5)13-11-8-12(24-7-6-17-10(2)19)14(16(21)22)18(11)15(13)20/h9,11,13H,6-8H2,1-5H3,(H,17,19)(H,21,22)/t9-,11+,13+/m0/s1
InChIKeyYFPKUPCHTZSROZ-UFGOTCBOSA-N
XLogP1.62
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(5S,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 18601805
(5R,6S)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10379933
(5R,6R)-3-(2-acetamidoethylsulfanyl)-6-[(1S)-1-ethoxysulfonyloxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 22816688
3-(2-acetamidoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70525417
(5R,6R)-7-oxo-6-[(1S)-1-sulfooxyethyl]-3-[2-(1,2-thiazole-5-carbonylamino)ethylsulfanyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88737956
6-[(1R)-1-hydroxyethyl]-7-oxo-3-propylsulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70822774
(5R,6S)-6-(1-hydroxyethyl)-3-[2-(methyliminomethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 169441459
6-(1-hydroxyethyl)-3-(2-iodoethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 57265964
(5R,6R)-3-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethylsulfanyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10390110
(5R,6R)-3-(3-aminopropylsulfanyl)-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70540616
(5R,6E)-3-(2-acetamidoethylsulfanyl)-6-ethylidene-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70575104
(5R,6S)-3-[(2R)-2-amino-3-methoxy-3-oxopropyl]sulfanyl-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 22823154

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70543122) is (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is CC(=O)NCCSC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O[Si](C)(C)C)[C@H]2C1.
What is the InChIKey of (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is YFPKUPCHTZSROZ-UFGOTCBOSA-N. The full InChI is InChI=1S/C16H26N2O5SSi/c1-9(23-25(3,4)5)13-11-8-12(24-7-6-17-10(2)19)14(16(21)22)18(11)15(13)20/h9,11,13H,6-8H2,1-5H3,(H,17,19)(H,21,22)/t9-,11+,13+/m0/s1.
What are the key properties of (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 386.55 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-(2-acetamidoethylsulfanyl)-7-oxo-6-[(1S)-1-trimethylsilyloxyethyl]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70543122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).