1-pentanoyloxybutyl (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

C27H41Cl2N9O6S3 — CID 88642999

About 1-pentanoyloxybutyl (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

1-pentanoyloxybutyl (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 88642999) has the molecular formula C27H41Cl2N9O6S3 and a molecular weight of 754.79 g/mol. Its IUPAC name is 1-pentanoyloxybutyl (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: 1-pentanoyloxybutyl (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: 88642999
• Molecular Formula: C27H41Cl2N9O6S3
• Molecular Weight: 754.79 g/mol
• Exact Mass: 753.17
• IUPAC Name: 1-pentanoyloxybutyl (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: CCCCC(=O)OC(CCC)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12.Cl.Cl
• InChI: InChI=1S/C27H39N9O6S3.2ClH/c1-5-7-9-19(38)41-20(8-6-2)42-25(40)22-16(14-45-27-31-32-33-35(27)11-10-34(3)4)13-43-24-21(23(39)36(22)24)30-18(37)12-17-15-44-26(28)29-17;;/h15,20-21,24H,5-14H2,1-4H3,(H2,28,29)(H,30,37);2*1H/t20?,21-,24+;;/m1../s1
• InChIKey: JXRLHIBGZUBCHH-CLNKXNPASA-N
• XLogP: 2.51
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.79
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-pentanoyloxybutyl (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 1-pentanoyloxybutyl (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 88642999) is 1-pentanoyloxybutyl (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 1-pentanoyloxybutyl (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 1-pentanoyloxybutyl (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 CCCCC(=O)OC(CCC)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12.Cl.Cl.

What is the InChIKey of 1-pentanoyloxybutyl (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 JXRLHIBGZUBCHH-CLNKXNPASA-N. The full InChI is InChI=1S/C27H39N9O6S3.2ClH/c1-5-7-9-19(38)41-20(8-6-2)42-25(40)22-16(14-45-27-31-32-33-35(27)11-10-34(3)4)13-43-24-21(23(39)36(22)24)30-18(37)12-17-15-44-26(28)29-17;;/h15,20-21,24H,5-14H2,1-4H3,(H2,28,29)(H,30,37);2*1H/t20?,21-,24+;;/m1../s1.

What are the key properties of 1-pentanoyloxybutyl (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?

1-pentanoyloxybutyl (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 754.79 g/mol, XLogP of 2.51, 17 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-pentanoyloxybutyl (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 88642999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).