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

C23H29N5O10S2 — CID 171370616

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

1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 171370616) has the molecular formula C23H29N5O10S2 and a molecular weight of 599.64 g/mol. Its IUPAC name is 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 171370616
• Molecular Formula: C23H29N5O10S2
• Molecular Weight: 599.64 g/mol
• Exact Mass: 599.14
• IUPAC Name: 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)C(=NOC)c3csc(NC(C)=O)n3)[C@H]2SC1
• 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)/t12?,16-,20-/m1/s1
• InChIKey: FUXUWODPJPCPPD-ZWTQSMTMSA-N
• XLogP: 1.20
• TPSA: 184.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.64
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-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 171370616) is 1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)C(=NOC)c3csc(NC(C)=O)n3)[C@H]2SC1.

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

The InChIKey is FUXUWODPJPCPPD-ZWTQSMTMSA-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)/t12?,16-,20-/m1/s1.

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

1-propan-2-yloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 599.64 g/mol, XLogP of 1.20, 11 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-[[2-(2-acetamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 171370616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).