[2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate

C23H29N5O8S2 — CID 11563174

About [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate

[2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 11563174) has the molecular formula C23H29N5O8S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate
• PubChem CID: 11563174
• Molecular Formula: C23H29N5O8S2
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.15
• IUPAC Name: [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate
• SMILES: CC/C=C(\C(=O)NC1C(=O)N2C=C(C(OC(N)=O)C(=O)OCOC(=O)C(C)(C)C)CSC12)c1csc(N)n1
• InChI: InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-7-11(8-37-18(14)28)15(36-22(25)33)19(31)34-10-35-20(32)23(2,3)4/h6-7,9,14-15,18H,5,8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)/b12-6-
• InChIKey: QUGQDANWCVXMGW-SDQBBNPISA-N
• XLogP: 1.36
• TPSA: 193.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
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 [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate?

The IUPAC name of [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate (CID 11563174) is [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate.

What is the SMILES notation for [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate?

The canonical SMILES for [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate is CC/C=C(\C(=O)NC1C(=O)N2C=C(C(OC(N)=O)C(=O)OCOC(=O)C(C)(C)C)CSC12)c1csc(N)n1.

What is the InChIKey of [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate?

The InChIKey is QUGQDANWCVXMGW-SDQBBNPISA-N. The full InChI is InChI=1S/C23H29N5O8S2/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-7-11(8-37-18(14)28)15(36-22(25)33)19(31)34-10-35-20(32)23(2,3)4/h6-7,9,14-15,18H,5,8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29)/b12-6-.

What are the key properties of [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate?

[2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 567.65 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[7-[[(Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]-2-carbamoyloxyacetyl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11563174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).