(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H28N2O3S2 — CID 67694119

IUPAC(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCNC1C(=O)N2C(C(=O)O)=C(SCCCCC)CS[C@@H]12
InChIInChI=1S/C17H28N2O3S2/c1-3-5-7-9-18-13-15(20)19-14(17(21)22)12(11-24-16(13)19)23-10-8-6-4-2/h13,16,18H,3-11H2,1-2H3,(H,21,22)/t13?,16-/m0/s1
InChIKeyGETNGMWOROHGJT-VYIIXAMBSA-N
MW372.56 g/mol
LogP3.27
Rot. Bonds11

About (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 67694119) has the molecular formula C17H28N2O3S2 and a molecular weight of 372.56 g/mol. Its IUPAC name is (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID67694119
Molecular FormulaC17H28N2O3S2
Molecular Weight372.56 g/mol
Exact Mass372.15
IUPAC Name(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCNC1C(=O)N2C(C(=O)O)=C(SCCCCC)CS[C@@H]12
InChIInChI=1S/C17H28N2O3S2/c1-3-5-7-9-18-13-15(20)19-14(17(21)22)12(11-24-16(13)19)23-10-8-6-4-2/h13,16,18H,3-11H2,1-2H3,(H,21,22)/t13?,16-/m0/s1
InChIKeyGETNGMWOROHGJT-VYIIXAMBSA-N
XLogP3.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

7-Aminodeacetoxycephalosporanic acid
CID 33498
7-Amino-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid
CID 1883
1-(((6R,7R)-7-Amino-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-EN-3-YL)methyl)-1-methylpyrrolidinium chloride
CID 121230634
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-[(acetyloxy)methyl]-7-[[[[(diethylamino)carbonyl]thio]acetyl]amino]-8-oxo-
CID 29957
3-(Acetoxymethyl)-8-oxo-7-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3006692
3-(Acetoxymethyl)-7-[[2-(dimethylcarbamoylsulfanyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3006697
3-(Acetoxymethyl)-8-oxo-7-[[2-(piperidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3006698
3-(Acetoxymethyl)-8-oxo-7-[[2-(pyrrolidine-1-carbonylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 3006699
(6R,7R)-3-(acetyloxymethyl)-7-(hexanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14168095
3-Methyl-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 44385355
(6S)-7-acetamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22801816
N-Acetyldeacetoxycephalosporin C
CID 122201173

Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 67694119) is (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCNC1C(=O)N2C(C(=O)O)=C(SCCCCC)CS[C@@H]12.
What is the InChIKey of (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GETNGMWOROHGJT-VYIIXAMBSA-N. The full InChI is InChI=1S/C17H28N2O3S2/c1-3-5-7-9-18-13-15(20)19-14(17(21)22)12(11-24-16(13)19)23-10-8-6-4-2/h13,16,18H,3-11H2,1-2H3,(H,21,22)/t13?,16-/m0/s1.
What are the key properties of (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 372.56 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-oxo-7-(pentylamino)-3-pentylsulfanyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 67694119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).