[(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

C19H18ClN3O7S — CID 54012096

IUPAC[(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESC=CCOC(=O)NC(C(=O)NC1C(=O)N2C(OC(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1
InChIInChI=1S/C19H18ClN3O7S/c1-2-8-29-18(26)22-12(10-6-4-3-5-7-10)14(24)21-13-15(25)23-16(30-19(27)28)11(20)9-31-17(13)23/h2-7,12-13,17H,1,8-9H2,(H,21,24)(H,22,26)(H,27,28)/t12?,13?,17-/m0/s1
InChIKeyKTBNJJRTHXKGDT-FVKWTLKZSA-N
MW467.89 g/mol
LogP2.14
Rot. Bonds7

About [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate

[(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (PubChem CID 54012096) has the molecular formula C19H18ClN3O7S and a molecular weight of 467.89 g/mol. Its IUPAC name is [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
PubChem CID54012096
Molecular FormulaC19H18ClN3O7S
Molecular Weight467.89 g/mol
Exact Mass467.06
IUPAC Name[(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
SMILESC=CCOC(=O)NC(C(=O)NC1C(=O)N2C(OC(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1
InChIInChI=1S/C19H18ClN3O7S/c1-2-8-29-18(26)22-12(10-6-4-3-5-7-10)14(24)21-13-15(25)23-16(30-19(27)28)11(20)9-31-17(13)23/h2-7,12-13,17H,1,8-9H2,(H,21,24)(H,22,26)(H,27,28)/t12?,13?,17-/m0/s1
InChIKeyKTBNJJRTHXKGDT-FVKWTLKZSA-N
XLogP2.14
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.89
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl (6R,7R)-3-(hydroxymethyl)-8-oxo-7-(prop-2-enoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 11363639
acetyl (7S)-7-[[(2R)-2-[[3-[[(1S)-2-[[(7R)-2-acetyloxycarbonyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-3-oxopropanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 59091084
(6S)-7-[(2-amino-2-phenylacetyl)amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22813341
(6R,7R)-3-(hydroxymethyl)-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70525889
bis((6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);dihydrate
CID 67382637
methyl (7R)-7-[[(2S)-2-[[10-[[(1R)-2-[[(7S)-2-acetyl-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]amino]-2-oxo-1-phenylethyl]amino]-10-oxodecanoyl]amino]-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 58590064
[(6R,7R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl-triphenylphosphanium iodide
CID 88802377
(7S)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70625232
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(carbamoylamino)-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22807169
(6S,7R)-7-[[(2R)-2-azaniumyl-2-phenylacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 40976409
[(6S)-7-[[2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate
CID 70611163
(6S,7R)-7-[[2-(diaminomethylidenecarbamoylamino)-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54138327

Frequently Asked Questions

What is the IUPAC name of [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The IUPAC name of [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate (CID 54012096) is [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate.
What is the SMILES notation for [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The canonical SMILES for [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is C=CCOC(=O)NC(C(=O)NC1C(=O)N2C(OC(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1.
What is the InChIKey of [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
The InChIKey is KTBNJJRTHXKGDT-FVKWTLKZSA-N. The full InChI is InChI=1S/C19H18ClN3O7S/c1-2-8-29-18(26)22-12(10-6-4-3-5-7-10)14(24)21-13-15(25)23-16(30-19(27)28)11(20)9-31-17(13)23/h2-7,12-13,17H,1,8-9H2,(H,21,24)(H,22,26)(H,27,28)/t12?,13?,17-/m0/s1.
What are the key properties of [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate?
[(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate has a molecular weight of 467.89 g/mol, XLogP of 2.14, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-3-chloro-8-oxo-7-[[2-phenyl-2-(prop-2-enoxycarbonylamino)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-yl] hydrogen carbonate is sourced from PubChem (CID 54012096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).