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

C26H30N6O4S3 — CID 10326020

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

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 10326020) has the molecular formula C26H30N6O4S3 and a molecular weight of 586.77 g/mol. Its IUPAC name is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 10326020
• Molecular Formula: C26H30N6O4S3
• Molecular Weight: 586.77 g/mol
• Exact Mass: 586.15
• IUPAC Name: (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CN[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=C\C4CCCCC4)c4csc(N)n4)[C@H]3SC2)cc1
• InChI: InChI=1S/C26H30N6O4S3/c1-28-31-9-7-17(8-10-31)37-12-16-13-38-24-20(23(34)32(24)21(16)25(35)36)30-22(33)18(19-14-39-26(27)29-19)11-15-5-3-2-4-6-15/h7-11,14-15,20,24,28H,2-6,12-13H2,1H3,(H3-,27,29,30,33,35,36)/b18-11-/t20-,24-/m1/s1
• InChIKey: RUEHIULGVOKTMF-AKINNTIMSA-N
• XLogP: 1.35
• TPSA: 144.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.77
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 10326020) is (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CN[n+]1ccc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=C\C4CCCCC4)c4csc(N)n4)[C@H]3SC2)cc1.

What is the InChIKey of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is RUEHIULGVOKTMF-AKINNTIMSA-N. The full InChI is InChI=1S/C26H30N6O4S3/c1-28-31-9-7-17(8-10-31)37-12-16-13-38-24-20(23(34)32(24)21(16)25(35)36)30-22(33)18(19-14-39-26(27)29-19)11-15-5-3-2-4-6-15/h7-11,14-15,20,24,28H,2-6,12-13H2,1H3,(H3-,27,29,30,33,35,36)/b18-11-/t20-,24-/m1/s1.

What are the key properties of (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 586.77 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)-3-cyclohexylprop-2-enoyl]amino]-3-[[1-(methylamino)pyridin-1-ium-4-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10326020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).