(6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H23N3O8S — CID 172936002

IUPAC(6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NC(C)C)CS[C@H]12)c1ccco1
InChIInChI=1S/C20H23N3O8S/c1-10(2)21-20(28)31-8-11-9-32-18-12(17(25)23(18)16(11)19(26)27)7-13(24)15(22-29-3)14-5-4-6-30-14/h4-6,10,12,18H,7-9H2,1-3H3,(H,21,28)(H,26,27)/b22-15+/t12-,18-/m1/s1
InChIKeyGWEDPMGDLYGIJR-OXFKYMSHSA-N
MW465.48 g/mol
LogP1.59
Rot. Bonds9

About (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172936002) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID172936002
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name(6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NC(C)C)CS[C@H]12)c1ccco1
InChIInChI=1S/C20H23N3O8S/c1-10(2)21-20(28)31-8-11-9-32-18-12(17(25)23(18)16(11)19(26)27)7-13(24)15(22-29-3)14-5-4-6-30-14/h4-6,10,12,18H,7-9H2,1-3H3,(H,21,28)(H,26,27)/b22-15+/t12-,18-/m1/s1
InChIKeyGWEDPMGDLYGIJR-OXFKYMSHSA-N
XLogP1.59
TPSA147.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6R,7R)-3-(tert-butylcarbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54276326
tetrasodium;pentakis((6S,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid);hydride
CID 173122694
benzoic acid;(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 175586786
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;ethyl acetate
CID 174844310
sodium (6S,7R)-3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 131632591
3-(carbamoyloxymethyl)-8-[[(2E)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 45358172
(6R,7R)-3-(acetyloxymethyl)-7-[[2-ethoxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154425796
(6R,7R)-3-(acetyloxymethyl)-7-[[2-(furan-2-yl)-2-[4-(methoxyamino)-4-oxobutan-2-yl]oxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54454622
(6R,7R)-7-[(3E)-3-(2-amino-1,3-thiazol-5-yl)-3-methoxyimino-2-oxopropyl]-3-(benzoylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172951223
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(1-carboxycyclobutyl)oxyimino-2-(furan-2-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22800321
1-acetyloxyethyl 3-(carbamoyloxymethyl)-7-[[2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 3379942
(7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(furan-2-carbonylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 24868283

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172936002) is (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CO/N=C(\C(=O)C[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=O)NC(C)C)CS[C@H]12)c1ccco1.
What is the InChIKey of (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is GWEDPMGDLYGIJR-OXFKYMSHSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-10(2)21-20(28)31-8-11-9-32-18-12(17(25)23(18)16(11)19(26)27)7-13(24)15(22-29-3)14-5-4-6-30-14/h4-6,10,12,18H,7-9H2,1-3H3,(H,21,28)(H,26,27)/b22-15+/t12-,18-/m1/s1.
What are the key properties of (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 465.48 g/mol, XLogP of 1.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[(3Z)-3-(furan-2-yl)-3-methoxyimino-2-oxopropyl]-8-oxo-3-(propan-2-ylcarbamoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172936002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).