(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium

C40H60N4O6S — CID 22822022

About (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (PubChem CID 22822022) has the molecular formula C40H60N4O6S and a molecular weight of 725.01 g/mol. Its IUPAC name is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium.

Molecular Properties

• Compound Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• PubChem CID: 22822022
• Molecular Formula: C40H60N4O6S
• Molecular Weight: 725.01 g/mol
• Exact Mass: 724.42
• IUPAC Name: (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)OCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C24H25N3O6S.C16H36N/c1-24(2)18(22(30)31)27-20(29)17(21(27)34-24)25-19(28)16(15-11-7-4-8-12-15)26-23(32)33-13-14-9-5-3-6-10-14;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-12,16-18,21H,13H2,1-2H3,(H,25,28)(H,26,32)(H,30,31);5-16H2,1-4H3/q;+1/p-1/t16?,17-,18+,21-;/m1./s1
• InChIKey: VZPCNMVWNVPKOI-OZAKWNFJSA-M
• XLogP: 5.95
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.01
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The IUPAC name of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (CID 22822022) is (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium.

What is the SMILES notation for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The canonical SMILES for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is CC1(C)S[C@@H]2[C@H](NC(=O)C(NC(=O)OCc3ccccc3)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.

What is the InChIKey of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The InChIKey is VZPCNMVWNVPKOI-OZAKWNFJSA-M. The full InChI is InChI=1S/C24H25N3O6S.C16H36N/c1-24(2)18(22(30)31)27-20(29)17(21(27)34-24)25-19(28)16(15-11-7-4-8-12-15)26-23(32)33-13-14-9-5-3-6-10-14;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-12,16-18,21H,13H2,1-2H3,(H,25,28)(H,26,32)(H,30,31);5-16H2,1-4H3/q;+1/p-1/t16?,17-,18+,21-;/m1./s1.

What are the key properties of (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium has a molecular weight of 725.01 g/mol, XLogP of 5.95, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-3,3-dimethyl-7-oxo-6-[[2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is sourced from PubChem (CID 22822022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).