(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium

C37H60N4O7S — CID 67933847

About (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium

(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (PubChem CID 67933847) has the molecular formula C37H60N4O7S and a molecular weight of 704.98 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]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-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• PubChem CID: 67933847
• Molecular Formula: C37H60N4O7S
• Molecular Weight: 704.98 g/mol
• Exact Mass: 704.42
• IUPAC Name: (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.COC(=O)C=C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccc(O)cc1
• InChI: InChI=1S/C21H25N3O7S.C16H36N/c1-10(9-13(26)31-4)22-14(11-5-7-12(25)8-6-11)17(27)23-15-18(28)24-16(20(29)30)21(2,3)32-19(15)24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-9,14-16,19,22,25H,1-4H3,(H,23,27)(H,29,30);5-16H2,1-4H3/q;+1/p-1/t14?,15-,16+,19-;/m1./s1
• InChIKey: YQNGITWJQYJVKX-VWPLZHGISA-M
• XLogP: 4.40
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	704.98
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]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-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium (CID 67933847) is (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]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-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]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-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.COC(=O)C=C(C)NC(C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-])c1ccc(O)cc1.

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

The InChIKey is YQNGITWJQYJVKX-VWPLZHGISA-M. The full InChI is InChI=1S/C21H25N3O7S.C16H36N/c1-10(9-13(26)31-4)22-14(11-5-7-12(25)8-6-11)17(27)23-15-18(28)24-16(20(29)30)21(2,3)32-19(15)24;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h5-9,14-16,19,22,25H,1-4H3,(H,23,27)(H,29,30);5-16H2,1-4H3/q;+1/p-1/t14?,15-,16+,19-;/m1./s1.

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

(2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium has a molecular weight of 704.98 g/mol, XLogP of 4.40, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[2-(4-hydroxyphenyl)-2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate;tetrabutylazanium is sourced from PubChem (CID 67933847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).