sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

C20H25N10NaO7S3 — CID 173392125

About sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate

sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (PubChem CID 173392125) has the molecular formula C20H25N10NaO7S3 and a molecular weight of 636.67 g/mol. Its IUPAC name is sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

Molecular Properties

• Compound Name: sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• PubChem CID: 173392125
• Molecular Formula: C20H25N10NaO7S3
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.10
• IUPAC Name: sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
• SMILES: CCC(CN)ON=C(C(=O)NC1C(=O)N2CC(CSc3nnnn3CC(=O)O)(C(=O)[O-])CS[C@H]12)c1csc(N)n1.[Na+]
• InChI: InChI=1S/C20H26N10O7S3.Na/c1-2-9(3-21)37-26-12(10-5-38-18(22)23-10)14(33)24-13-15(34)29-6-20(17(35)36,7-39-16(13)29)8-40-19-25-27-28-30(19)4-11(31)32;/h5,9,13,16H,2-4,6-8,21H2,1H3,(H2,22,23)(H,24,33)(H,31,32)(H,35,36);/q;+1/p-1/t9?,13?,16-,20?;/m1./s1
• InChIKey: WXWSXUBYDAXPPD-GNGPCSNJSA-M
• XLogP: -5.81
• TPSA: 256.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	-5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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 sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The IUPAC name of sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate (CID 173392125) is sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate.

What is the SMILES notation for sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The canonical SMILES for sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is CCC(CN)ON=C(C(=O)NC1C(=O)N2CC(CSc3nnnn3CC(=O)O)(C(=O)[O-])CS[C@H]12)c1csc(N)n1.[Na+].

What is the InChIKey of sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

The InChIKey is WXWSXUBYDAXPPD-GNGPCSNJSA-M. The full InChI is InChI=1S/C20H26N10O7S3.Na/c1-2-9(3-21)37-26-12(10-5-38-18(22)23-10)14(33)24-13-15(34)29-6-20(17(35)36,7-39-16(13)29)8-40-19-25-27-28-30(19)4-11(31)32;/h5,9,13,16H,2-4,6-8,21H2,1H3,(H2,22,23)(H,24,33)(H,31,32)(H,35,36);/q;+1/p-1/t9?,13?,16-,20?;/m1./s1.

What are the key properties of sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate?

sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate has a molecular weight of 636.67 g/mol, XLogP of -5.81, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for sodium (6R)-7-[[2-(1-aminobutan-2-yloxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate is sourced from PubChem (CID 173392125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).