tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C17H24N8O3S2 — CID 14891973

About tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 14891973) has the molecular formula C17H24N8O3S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 14891973
• Molecular Formula: C17H24N8O3S2
• Molecular Weight: 452.57 g/mol
• Exact Mass: 452.14
• IUPAC Name: tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC3=NCCN3)C2SC1
• InChI: InChI=1S/C17H24N8O3S2/c1-17(2,3)28-14(27)11-9(8-30-16-21-22-23-24(16)4)7-29-13-10(12(26)25(11)13)20-15-18-5-6-19-15/h10,13H,5-8H2,1-4H3,(H2,18,19,20)/t10-,13?/m1/s1
• InChIKey: KTZGAWZTLUGZHZ-VUUHIHSGSA-N
• XLogP: -0.27
• TPSA: 126.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.57
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 14891973) is tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@@H](NC3=NCCN3)C2SC1.

What is the InChIKey of tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is KTZGAWZTLUGZHZ-VUUHIHSGSA-N. The full InChI is InChI=1S/C17H24N8O3S2/c1-17(2,3)28-14(27)11-9(8-30-16-21-22-23-24(16)4)7-29-13-10(12(26)25(11)13)20-15-18-5-6-19-15/h10,13H,5-8H2,1-4H3,(H2,18,19,20)/t10-,13?/m1/s1.

What are the key properties of tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 452.57 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (7R)-7-(4,5-dihydro-1H-imidazol-2-ylamino)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 14891973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).