(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

C20H26Cl2N6O7S2 — CID 88615702

About (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (PubChem CID 88615702) has the molecular formula C20H26Cl2N6O7S2 and a molecular weight of 597.50 g/mol. Its IUPAC name is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
• PubChem CID: 88615702
• Molecular Formula: C20H26Cl2N6O7S2
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.07
• IUPAC Name: (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
• SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(CN)C3CC3)c3csc(N)n3)[C@H]2SC1.Cl.Cl
• InChI: InChI=1S/C20H24N6O7S2.2ClH/c1-8(27)32-5-10-6-34-18-14(17(29)26(18)15(10)19(30)31)24-16(28)13(11-7-35-20(22)23-11)25-33-12(4-21)9-2-3-9;;/h7,9,12,14,18H,2-6,21H2,1H3,(H2,22,23)(H,24,28)(H,30,31);2*1H/t12?,14-,18-;;/m1../s1
• InChIKey: ZOVDAEKCIXBMIK-OGHDCOBCSA-N
• XLogP: 0.33
• TPSA: 199.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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 (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The IUPAC name of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (CID 88615702) is (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The canonical SMILES for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOC(CN)C3CC3)c3csc(N)n3)[C@H]2SC1.Cl.Cl.

What is the InChIKey of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The InChIKey is ZOVDAEKCIXBMIK-OGHDCOBCSA-N. The full InChI is InChI=1S/C20H24N6O7S2.2ClH/c1-8(27)32-5-10-6-34-18-14(17(29)26(18)15(10)19(30)31)24-16(28)13(11-7-35-20(22)23-11)25-33-12(4-21)9-2-3-9;;/h7,9,12,14,18H,2-6,21H2,1H3,(H2,22,23)(H,24,28)(H,30,31);2*1H/t12?,14-,18-;;/m1../s1.

What are the key properties of (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

(6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride has a molecular weight of 597.50 g/mol, XLogP of 0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3-(acetyloxymethyl)-7-[[2-(2-amino-1-cyclopropylethoxy)imino-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 88615702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).