(6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H19N5O6S — CID 54446582

IUPAC(6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(=O)Nc1cnc(NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)[nH]1
InChIInChI=1S/C16H19N5O6S/c1-3-10(23)18-9-4-17-16(19-9)20-11-13(24)21-12(15(25)26)8(5-27-7(2)22)6-28-14(11)21/h4,11,14H,3,5-6H2,1-2H3,(H,18,23)(H,25,26)(H2,17,19,20)/t11?,14-/m0/s1
InChIKeyWRYCKBUCYMGAPC-IAXJKZSUSA-N
MW409.42 g/mol
LogP0.36
Rot. Bonds7

About (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54446582) has the molecular formula C16H19N5O6S and a molecular weight of 409.42 g/mol. Its IUPAC name is (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54446582
Molecular FormulaC16H19N5O6S
Molecular Weight409.42 g/mol
Exact Mass409.11
IUPAC Name(6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCC(=O)Nc1cnc(NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)[nH]1
InChIInChI=1S/C16H19N5O6S/c1-3-10(23)18-9-4-17-16(19-9)20-11-13(24)21-12(15(25)26)8(5-27-7(2)22)6-28-14(11)21/h4,11,14H,3,5-6H2,1-2H3,(H,18,23)(H,25,26)(H2,17,19,20)/t11?,14-/m0/s1
InChIKeyWRYCKBUCYMGAPC-IAXJKZSUSA-N
XLogP0.36
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 50.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70445491
(6S)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 18596067
(6R)-3-(acetyloxymethyl)-8-oxo-7-(1,2,4-thiadiazol-5-ylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70404410
(6R)-3-(acetyloxymethyl)-7-(1H-imidazol-2-ylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 70479617
(6S,7S)-3-(acetyloxymethyl)-7-[(4-carboxy-1,3-thiazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88631039
(6R)-3-(acetyloxymethyl)-7-[(6-amino-1H-benzimidazol-2-yl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70510249
(6S)-7-acetamido-3-(acetyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54497140
(6R,7S)-3-(acetyloxymethyl)-7-[(4-chloro-3-oxobutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22819002
(6S,7R)-3-(acetyloxymethyl)-7-[(2-bromoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54386342
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(4-phenyl-1,3-thiazol-2-yl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14349728
(6R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70626917
(6S,7S)-3-(acetyloxymethyl)-8-oxo-7-(pentylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70484840

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54446582) is (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCC(=O)Nc1cnc(NC2C(=O)N3C(C(=O)O)=C(COC(C)=O)CS[C@@H]23)[nH]1.
What is the InChIKey of (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is WRYCKBUCYMGAPC-IAXJKZSUSA-N. The full InChI is InChI=1S/C16H19N5O6S/c1-3-10(23)18-9-4-17-16(19-9)20-11-13(24)21-12(15(25)26)8(5-27-7(2)22)6-28-14(11)21/h4,11,14H,3,5-6H2,1-2H3,(H,18,23)(H,25,26)(H2,17,19,20)/t11?,14-/m0/s1.
What are the key properties of (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 0.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(acetyloxymethyl)-8-oxo-7-[[5-(propanoylamino)-1H-imidazol-2-yl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54446582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).