[cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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

C30H43N9O6S3 — CID 14373342

About [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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

[cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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 (PubChem CID 14373342) has the molecular formula C30H43N9O6S3 and a molecular weight of 721.93 g/mol. Its IUPAC name is [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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.

Molecular Properties

• Compound Name: [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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
• PubChem CID: 14373342
• Molecular Formula: C30H43N9O6S3
• Molecular Weight: 721.93 g/mol
• Exact Mass: 721.25
• IUPAC Name: [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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
• SMILES: CC(C)CC(=O)OC(OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12)C1CCCCC1
• InChI: InChI=1S/C30H43N9O6S3/c1-17(2)12-22(41)44-28(18-8-6-5-7-9-18)45-27(43)24-19(15-48-30-34-35-36-38(30)11-10-37(3)4)14-46-26-23(25(42)39(24)26)33-21(40)13-20-16-47-29(31)32-20/h16-18,23,26,28H,5-15H2,1-4H3,(H2,31,32)(H,33,40)/t23-,26-,28?/m1/s1
• InChIKey: BIDOQYVXUZPQLI-ONCFSFCTSA-N
• XLogP: 2.30
• TPSA: 187.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.93
LogP ≤ 5	2.30
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 [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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?

The IUPAC name of [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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 (CID 14373342) is [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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.

What is the SMILES notation for [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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?

The canonical SMILES for [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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 is CC(C)CC(=O)OC(OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@H](NC(=O)Cc3csc(N)n3)C(=O)N12)C1CCCCC1.

What is the InChIKey of [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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?

The InChIKey is BIDOQYVXUZPQLI-ONCFSFCTSA-N. The full InChI is InChI=1S/C30H43N9O6S3/c1-17(2)12-22(41)44-28(18-8-6-5-7-9-18)45-27(43)24-19(15-48-30-34-35-36-38(30)11-10-37(3)4)14-46-26-23(25(42)39(24)26)33-21(40)13-20-16-47-29(31)32-20/h16-18,23,26,28H,5-15H2,1-4H3,(H2,31,32)(H,33,40)/t23-,26-,28?/m1/s1.

What are the key properties of [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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?

[cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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 has a molecular weight of 721.93 g/mol, XLogP of 2.30, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [cyclohexyl(3-methylbutanoyloxy)methyl] (6R,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 is sourced from PubChem (CID 14373342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).