1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

C21H35Cl2N7O6S2 — CID 70415299

About 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride

1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (PubChem CID 70415299) has the molecular formula C21H35Cl2N7O6S2 and a molecular weight of 616.59 g/mol. Its IUPAC name is 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

Molecular Properties

• Compound Name: 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• PubChem CID: 70415299
• Molecular Formula: C21H35Cl2N7O6S2
• Molecular Weight: 616.59 g/mol
• Exact Mass: 615.15
• IUPAC Name: 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride
• SMILES: CCCC(C)OC(=O)OC(C)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@H](N)C(=O)N12.Cl.Cl
• InChI: InChI=1S/C21H33N7O6S2.2ClH/c1-6-7-12(2)32-21(31)34-13(3)33-19(30)16-14(10-35-18-15(22)17(29)28(16)18)11-36-20-23-24-25-27(20)9-8-26(4)5;;/h12-13,15,18H,6-11,22H2,1-5H3;2*1H/t12?,13?,15-,18+;;/m1../s1
• InChIKey: VOAHIVGCSLRBRI-BJWBMBIWSA-N
• XLogP: 1.90
• TPSA: 155.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.59
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
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 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The IUPAC name of 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride (CID 70415299) is 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride.

What is the SMILES notation for 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The canonical SMILES for 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is CCCC(C)OC(=O)OC(C)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@H](N)C(=O)N12.Cl.Cl.

What is the InChIKey of 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

The InChIKey is VOAHIVGCSLRBRI-BJWBMBIWSA-N. The full InChI is InChI=1S/C21H33N7O6S2.2ClH/c1-6-7-12(2)32-21(31)34-13(3)33-19(30)16-14(10-35-18-15(22)17(29)28(16)18)11-36-20-23-24-25-27(20)9-8-26(4)5;;/h12-13,15,18H,6-11,22H2,1-5H3;2*1H/t12?,13?,15-,18+;;/m1../s1.

What are the key properties of 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride?

1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride has a molecular weight of 616.59 g/mol, XLogP of 1.90, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pentan-2-yloxycarbonyloxyethyl (6S,7R)-7-amino-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;dihydrochloride is sourced from PubChem (CID 70415299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).