propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H29N5O8S2 — CID 124639983

About propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 124639983) has the molecular formula C23H29N5O8S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 124639983
• Molecular Formula: C23H29N5O8S2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.15
• IUPAC Name: propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CC/C=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)CC)=C(COC(=O)N(C)C)CS[C@H]12)c1csc(N)n1
• InChI: InChI=1S/C23H29N5O8S2/c1-5-7-13(14-10-38-22(24)25-14)18(30)26-16-19(31)28-17(21(32)36-11-35-15(29)6-2)12(9-37-20(16)28)8-34-23(33)27(3)4/h7,10,16,20H,5-6,8-9,11H2,1-4H3,(H2,24,25)(H,26,30)/b13-7+/t16-,20-/m1/s1
• InChIKey: CXUWAMYECVHENJ-DDWKKUPYSA-N
• XLogP: 1.32
• TPSA: 170.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 124639983) is propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC/C=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)CC)=C(COC(=O)N(C)C)CS[C@H]12)c1csc(N)n1.

What is the InChIKey of propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is CXUWAMYECVHENJ-DDWKKUPYSA-N. The full InChI is InChI=1S/C23H29N5O8S2/c1-5-7-13(14-10-38-22(24)25-14)18(30)26-16-19(31)28-17(21(32)36-11-35-15(29)6-2)12(9-37-20(16)28)8-34-23(33)27(3)4/h7,10,16,20H,5-6,8-9,11H2,1-4H3,(H2,24,25)(H,26,30)/b13-7+/t16-,20-/m1/s1.

What are the key properties of propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propanoyloxymethyl (6R,7R)-7-[[(E)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-3-(dimethylcarbamoyloxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 124639983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).