2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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

C25H37Cl2N9O6S3 — CID 88741770

About 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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

2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 88741770) has the molecular formula C25H37Cl2N9O6S3 and a molecular weight of 726.73 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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: 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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: 88741770
• Molecular Formula: C25H37Cl2N9O6S3
• Molecular Weight: 726.73 g/mol
• Exact Mass: 725.14
• IUPAC Name: 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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: CN(C)CCn1nnnc1SCC1=C(C(=O)OCCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1.Cl.Cl
• InChI: InChI=1S/C25H35N9O6S3.2ClH/c1-25(2,3)22(38)40-9-8-39-21(37)18-14(12-43-24-29-30-31-33(24)7-6-32(4)5)11-41-20-17(19(36)34(18)20)28-16(35)10-15-13-42-23(26)27-15;;/h13,17,20H,6-12H2,1-5H3,(H2,26,27)(H,28,35);2*1H/t17-,20+;;/m1../s1
• InChIKey: QDLRNVQGNCNGKW-KJHBKDRRSA-N
• XLogP: 1.24
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.73
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 88741770) is 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 CN(C)CCn1nnnc1SCC1=C(C(=O)OCCOC(=O)C(C)(C)C)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1.Cl.Cl.

What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 QDLRNVQGNCNGKW-KJHBKDRRSA-N. The full InChI is InChI=1S/C25H35N9O6S3.2ClH/c1-25(2,3)22(38)40-9-8-39-21(37)18-14(12-43-24-29-30-31-33(24)7-6-32(4)5)11-41-20-17(19(36)34(18)20)28-16(35)10-15-13-42-23(26)27-15;;/h13,17,20H,6-12H2,1-5H3,(H2,26,27)(H,28,35);2*1H/t17-,20+;;/m1../s1.

What are the key properties of 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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?

2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 726.73 g/mol, XLogP of 1.24, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropanoyloxy)ethyl (6S,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]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 88741770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).