(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H23N5O8S2 — CID 88500888

About (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88500888) has the molecular formula C21H23N5O8S2 and a molecular weight of 537.58 g/mol. Its IUPAC name is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88500888
• Molecular Formula: C21H23N5O8S2
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.10
• IUPAC Name: (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC3CC3)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C21H23N5O8S2/c1-9(27)4-13(28)33-6-11-7-35-19-15(18(30)26(19)16(11)20(31)32)24-17(29)14(12-8-36-21(22)23-12)25-34-5-10-2-3-10/h8,10,15,19H,2-7H2,1H3,(H2,22,23)(H,24,29)(H,31,32)/b25-14+/t15-,19-/m1/s1
• InChIKey: YQKDRXNGOILGGZ-USLAGGSUSA-N
• XLogP: 0.12
• TPSA: 190.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88500888) is (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

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

The canonical SMILES for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CC(=O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/OCC3CC3)c3csc(N)n3)[C@H]2SC1.

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

The InChIKey is YQKDRXNGOILGGZ-USLAGGSUSA-N. The full InChI is InChI=1S/C21H23N5O8S2/c1-9(27)4-13(28)33-6-11-7-35-19-15(18(30)26(19)16(11)20(31)32)24-17(29)14(12-8-36-21(22)23-12)25-34-5-10-2-3-10/h8,10,15,19H,2-7H2,1H3,(H2,22,23)(H,24,29)(H,31,32)/b25-14+/t15-,19-/m1/s1.

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

(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 537.58 g/mol, XLogP of 0.12, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(cyclopropylmethoxyimino)acetyl]amino]-8-oxo-3-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88500888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).