(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C18H23N5O8S2 — CID 173425710

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173425710) has the molecular formula C18H23N5O8S2 and a molecular weight of 501.54 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173425710
• Molecular Formula: C18H23N5O8S2
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.10
• IUPAC Name: (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: COCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCCCC(=O)O)c3csc(N)n3)C(=O)N2C1
• InChI: InChI=1S/C18H23N5O8S2/c1-30-7-18(16(28)29)6-23-14(27)12(15(23)33-8-18)21-13(26)11(9-5-32-17(19)20-9)22-31-4-2-3-10(24)25/h5,12,15H,2-4,6-8H2,1H3,(H2,19,20)(H,21,26)(H,24,25)(H,28,29)/t12?,15-,18?/m1/s1
• InChIKey: GJJIKMLQKTURKW-HBSPSFQMSA-N
• XLogP: -0.57
• TPSA: 193.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173425710) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is COCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCCCC(=O)O)c3csc(N)n3)C(=O)N2C1.

What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The InChIKey is GJJIKMLQKTURKW-HBSPSFQMSA-N. The full InChI is InChI=1S/C18H23N5O8S2/c1-30-7-18(16(28)29)6-23-14(27)12(15(23)33-8-18)21-13(26)11(9-5-32-17(19)20-9)22-31-4-2-3-10(24)25/h5,12,15H,2-4,6-8H2,1H3,(H2,19,20)(H,21,26)(H,24,25)(H,28,29)/t12?,15-,18?/m1/s1.

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

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 501.54 g/mol, XLogP of -0.57, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(3-carboxypropoxyimino)acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173425710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).