1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C23H29N5O10S2 — CID 172919071

About 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 172919071) has the molecular formula C23H29N5O10S2 and a molecular weight of 602.66 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 172919071
• Molecular Formula: C23H29N5O10S2
• Molecular Weight: 602.66 g/mol
• Exact Mass: 602.15
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: [2H]C([2H])([2H])O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(=O)OC(C)C)=C(COC)CS[C@H]12)c1csc(NC(C)=O)n1
• InChI: InChI=1S/C23H29N5O10S2/c1-10(2)36-23(33)38-12(4)37-21(32)17-13(7-34-5)8-39-20-16(19(31)28(17)20)26-18(30)15(27-35-6)14-9-40-22(25-14)24-11(3)29/h9-10,12,16,20H,7-8H2,1-6H3,(H,26,30)(H,24,25,29)/b27-15-/t12?,16-,20-/m1/s1/i6D3
• InChIKey: FUXUWODPJPCPPD-FVWMSBPOSA-N
• XLogP: 1.20
• TPSA: 184.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.66
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 172919071) is 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is [2H]C([2H])([2H])O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(=O)OC(C)C)=C(COC)CS[C@H]12)c1csc(NC(C)=O)n1.

What is the InChIKey of 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is FUXUWODPJPCPPD-FVWMSBPOSA-N. The full InChI is InChI=1S/C23H29N5O10S2/c1-10(2)36-23(33)38-12(4)37-21(32)17-13(7-34-5)8-39-20-16(19(31)28(17)20)26-18(30)15(27-35-6)14-9-40-22(25-14)24-11(3)29/h9-10,12,16,20H,7-8H2,1-6H3,(H,26,30)(H,24,25,29)/b27-15-/t12?,16-,20-/m1/s1/i6D3.

What are the key properties of 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 602.66 g/mol, XLogP of 1.20, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[(2Z)-2-(2-acetamido-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 172919071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).