sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate

C16H34N7NaO14S3 — CID 146160186

About sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate

sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate (PubChem CID 146160186) has the molecular formula C16H34N7NaO14S3 and a molecular weight of 667.67 g/mol. Its IUPAC name is sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate.

Molecular Properties

• Compound Name: sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate
• PubChem CID: 146160186
• Molecular Formula: C16H34N7NaO14S3
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.12
• IUPAC Name: sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate
• SMILES: CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.O.O.O.O.O.O.O.[Na+]
• InChI: InChI=1S/C16H21N7O7S3.Na.7H2O/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;;;;;;;;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);;7*1H2/q;+1;;;;;;;/p-1/t8?,14?,16-;;;;;;;;/m0......../s1
• InChIKey: QCIJKKRQPRMHOX-WCVUEMJESA-M
• XLogP: -11.94
• TPSA: 426.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	-11.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate?

The IUPAC name of sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate (CID 146160186) is sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate.

What is the SMILES notation for sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate?

The canonical SMILES for sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate is CO[C@@]1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3C)CSC21.O.O.O.O.O.O.O.[Na+].

What is the InChIKey of sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate?

The InChIKey is QCIJKKRQPRMHOX-WCVUEMJESA-M. The full InChI is InChI=1S/C16H21N7O7S3.Na.7H2O/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26;;;;;;;;/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28);;7*1H2/q;+1;;;;;;;/p-1/t8?,14?,16-;;;;;;;;/m0......../s1.

What are the key properties of sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate?

sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate has a molecular weight of 667.67 g/mol, XLogP of -11.94, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(7S)-7-[[2-(2-amino-2-carboxyethyl)sulfanylacetyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;heptahydrate is sourced from PubChem (CID 146160186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).