[cyclohexanecarbonyloxy(cyclohexyl)methyl] (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

C32H47Cl2N9O6S3 — CID 88632027

About [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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

[cyclohexanecarbonyloxy(cyclohexyl)methyl] (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 88632027) has the molecular formula C32H47Cl2N9O6S3 and a molecular weight of 820.89 g/mol. Its IUPAC name is [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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: [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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: 88632027
• Molecular Formula: C32H47Cl2N9O6S3
• Molecular Weight: 820.89 g/mol
• Exact Mass: 819.22
• IUPAC Name: [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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)OC(OC(=O)C2CCCCC2)C2CCCCC2)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1.Cl.Cl
• InChI: InChI=1S/C32H45N9O6S3.2ClH/c1-39(2)13-14-40-32(36-37-38-40)50-17-21-16-48-27-24(35-23(42)15-22-18-49-31(33)34-22)26(43)41(27)25(21)29(45)47-30(20-11-7-4-8-12-20)46-28(44)19-9-5-3-6-10-19;;/h18-20,24,27,30H,3-17H2,1-2H3,(H2,33,34)(H,35,42);2*1H/t24-,27+,30?;;/m1../s1
• InChIKey: VKAMTMFOOZJJAW-RAIXWQMOSA-N
• XLogP: 3.68
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.89
LogP ≤ 5	3.68
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 [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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 [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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 88632027) is [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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 [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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 [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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)OC(OC(=O)C2CCCCC2)C2CCCCC2)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@@H]2SC1.Cl.Cl.

What is the InChIKey of [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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 VKAMTMFOOZJJAW-RAIXWQMOSA-N. The full InChI is InChI=1S/C32H45N9O6S3.2ClH/c1-39(2)13-14-40-32(36-37-38-40)50-17-21-16-48-27-24(35-23(42)15-22-18-49-31(33)34-22)26(43)41(27)25(21)29(45)47-30(20-11-7-4-8-12-20)46-28(44)19-9-5-3-6-10-19;;/h18-20,24,27,30H,3-17H2,1-2H3,(H2,33,34)(H,35,42);2*1H/t24-,27+,30?;;/m1../s1.

What are the key properties of [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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?

[cyclohexanecarbonyloxy(cyclohexyl)methyl] (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 820.89 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclohexanecarbonyloxy(cyclohexyl)methyl] (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 88632027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).