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

C40H60N4O7S — CID 70550223

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

(2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (PubChem CID 70550223) has the molecular formula C40H60N4O7S and a molecular weight of 741.01 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• PubChem CID: 70550223
• Molecular Formula: C40H60N4O7S
• Molecular Weight: 741.01 g/mol
• Exact Mass: 740.42
• IUPAC Name: (2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-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)OCc3ccccc3O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC
• InChI: InChI=1S/C24H25N3O7S.C16H36N/c1-24(2)18(22(31)32)27-20(30)17(21(27)35-24)25-19(29)16(13-8-4-3-5-9-13)26-23(33)34-12-14-10-6-7-11-15(14)28;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-11,16-18,21,28H,12H2,1-2H3,(H,25,29)(H,26,33)(H,31,32);5-16H2,1-4H3/q;+1/p-1/t16?,17-,18+,21-;/m1./s1
• InChIKey: UPKQSGLOTUGGFL-OZAKWNFJSA-M
• XLogP: 5.66
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.01
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium?

The IUPAC name of (2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (CID 70550223) is (2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium.

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

The canonical SMILES for (2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-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)OCc3ccccc3O)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-].CCCC[N+](CCCC)(CCCC)CCCC.

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

The InChIKey is UPKQSGLOTUGGFL-OZAKWNFJSA-M. The full InChI is InChI=1S/C24H25N3O7S.C16H36N/c1-24(2)18(22(31)32)27-20(30)17(21(27)35-24)25-19(29)16(13-8-4-3-5-9-13)26-23(33)34-12-14-10-6-7-11-15(14)28;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-11,16-18,21,28H,12H2,1-2H3,(H,25,29)(H,26,33)(H,31,32);5-16H2,1-4H3/q;+1/p-1/t16?,17-,18+,21-;/m1./s1.

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

(2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium has a molecular weight of 741.01 g/mol, XLogP of 5.66, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-[(2-hydroxyphenyl)methoxycarbonylamino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is sourced from PubChem (CID 70550223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).