(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C26H28N6O6S3 — CID 45483640

IUPAC(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OC4CCCC4)c4csc(N)n4)[C@H]3SC2)cc1
InChIInChI=1S/C26H28N6O6S3/c1-14(33)10-31-8-6-17(7-9-31)39-11-15-12-40-24-20(23(35)32(24)21(15)25(36)37)29-22(34)19(18-13-41-26(27)28-18)30-38-16-4-2-3-5-16/h6-9,13,16,20,24H,2-5,10-12H2,1H3,(H3-,27,28,29,34,36,37)/b30-19+/t20-,24-/m1/s1
InChIKeyZHHPZAQMPVUYGW-ZFOPZNLSSA-N
MW616.75 g/mol
LogP0.46
Rot. Bonds11

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 45483640) has the molecular formula C26H28N6O6S3 and a molecular weight of 616.75 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID45483640
Molecular FormulaC26H28N6O6S3
Molecular Weight616.75 g/mol
Exact Mass616.12
IUPAC Name(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC(=O)C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OC4CCCC4)c4csc(N)n4)[C@H]3SC2)cc1
InChIInChI=1S/C26H28N6O6S3/c1-14(33)10-31-8-6-17(7-9-31)39-11-15-12-40-24-20(23(35)32(24)21(15)25(36)37)29-22(34)19(18-13-41-26(27)28-18)30-38-16-4-2-3-5-16/h6-9,13,16,20,24H,2-5,10-12H2,1H3,(H3-,27,28,29,34,36,37)/b30-19+/t20-,24-/m1/s1
InChIKeyZHHPZAQMPVUYGW-ZFOPZNLSSA-N
XLogP0.46
TPSA170.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 45483640) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC(=O)C[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N/OC4CCCC4)c4csc(N)n4)[C@H]3SC2)cc1.
What is the InChIKey of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZHHPZAQMPVUYGW-ZFOPZNLSSA-N. The full InChI is InChI=1S/C26H28N6O6S3/c1-14(33)10-31-8-6-17(7-9-31)39-11-15-12-40-24-20(23(35)32(24)21(15)25(36)37)29-22(34)19(18-13-41-26(27)28-18)30-38-16-4-2-3-5-16/h6-9,13,16,20,24H,2-5,10-12H2,1H3,(H3-,27,28,29,34,36,37)/b30-19+/t20-,24-/m1/s1.
What are the key properties of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 616.75 g/mol, XLogP of 0.46, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclopentyloxyiminoacetyl]amino]-8-oxo-3-[[1-(2-oxopropyl)pyridin-1-ium-4-yl]sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 45483640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).