1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C27H30N6O8S2 — CID 139682215

About 1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 139682215) has the molecular formula C27H30N6O8S2 and a molecular weight of 630.71 g/mol. Its IUPAC name is 1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 139682215
• Molecular Formula: C27H30N6O8S2
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.16
• IUPAC Name: 1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCCOC(=O)OC(C)OC(=O)C1=C(/C=C\c2cccnc2)CS[C@@H]2[C@H](NC(=O)C(=NO)c3csc(N)n3)C(=O)N12
• InChI: InChI=1S/C27H30N6O8S2/c1-3-4-5-11-39-27(37)41-15(2)40-25(36)21-17(9-8-16-7-6-10-29-12-16)13-42-24-20(23(35)33(21)24)31-22(34)19(32-38)18-14-43-26(28)30-18/h6-10,12,14-15,20,24,38H,3-5,11,13H2,1-2H3,(H2,28,30)(H,31,34)/b9-8-,32-19?/t15?,20-,24-/m1/s1
• InChIKey: GLHZSWMLHVRCSD-YOLPTHBCSA-N
• XLogP: 2.90
• TPSA: 195.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 139682215) is 1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

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

The canonical SMILES for 1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCCOC(=O)OC(C)OC(=O)C1=C(/C=C\c2cccnc2)CS[C@@H]2[C@H](NC(=O)C(=NO)c3csc(N)n3)C(=O)N12.

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

The InChIKey is GLHZSWMLHVRCSD-YOLPTHBCSA-N. The full InChI is InChI=1S/C27H30N6O8S2/c1-3-4-5-11-39-27(37)41-15(2)40-25(36)21-17(9-8-16-7-6-10-29-12-16)13-42-24-20(23(35)33(21)24)31-22(34)19(32-38)18-14-43-26(28)30-18/h6-10,12,14-15,20,24,38H,3-5,11,13H2,1-2H3,(H2,28,30)(H,31,34)/b9-8-,32-19?/t15?,20-,24-/m1/s1.

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

1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 630.71 g/mol, XLogP of 2.90, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pentoxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[(Z)-2-pyridin-3-ylethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 139682215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).