butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C65H58N9O7S2+ — CID 88687004

About butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88687004) has the molecular formula C65H58N9O7S2+ and a molecular weight of 1141.37 g/mol. Its IUPAC name is butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88687004
• Molecular Formula: C65H58N9O7S2+
• Molecular Weight: 1141.37 g/mol
• Exact Mass: 1140.39
• IUPAC Name: butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: CCCCOC(=O)C1=C(C[n+]2ccc(C(N)=O)cc2)CS(=O)[C@H]2[C@H](NC(=O)C(=NOCc3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12
• InChI: InChI=1S/C65H57N9O7S2/c1-2-3-40-80-62(78)57-46(41-72-37-34-45(35-38-72)58(66)75)44-83(79)61-56(60(77)74(57)61)68-59(76)55(54-43-82-63(67-54)69-64(47-22-10-4-11-23-47,48-24-12-5-13-25-48)49-26-14-6-15-27-49)71-81-42-53-36-39-73(70-53)65(50-28-16-7-17-29-50,51-30-18-8-19-31-51)52-32-20-9-21-33-52/h4-39,43,56,61H,2-3,40-42,44H2,1H3,(H3-,66,67,68,69,75,76)/p+1/t56-,61+,83?/m1/s1
• InChIKey: IUSUGOUNVDYMEI-UTONCQFASA-O
• XLogP: 8.60
• TPSA: 204.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.37
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88687004) is butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CCCCOC(=O)C1=C(C[n+]2ccc(C(N)=O)cc2)CS(=O)[C@H]2[C@H](NC(=O)C(=NOCc3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c3csc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)n3)C(=O)N12.

What is the InChIKey of butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is IUSUGOUNVDYMEI-UTONCQFASA-O. The full InChI is InChI=1S/C65H57N9O7S2/c1-2-3-40-80-62(78)57-46(41-72-37-34-45(35-38-72)58(66)75)44-83(79)61-56(60(77)74(57)61)68-59(76)55(54-43-82-63(67-54)69-64(47-22-10-4-11-23-47,48-24-12-5-13-25-48)49-26-14-6-15-27-49)71-81-42-53-36-39-73(70-53)65(50-28-16-7-17-29-50,51-30-18-8-19-31-51)52-32-20-9-21-33-52/h4-39,43,56,61H,2-3,40-42,44H2,1H3,(H3-,66,67,68,69,75,76)/p+1/t56-,61+,83?/m1/s1.

What are the key properties of butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 1141.37 g/mol, XLogP of 8.60, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (6S,7R)-3-[(4-carbamoylpyridin-1-ium-1-yl)methyl]-5,8-dioxo-7-[[2-[2-(tritylamino)-1,3-thiazol-4-yl]-2-[(1-tritylpyrazol-3-yl)methoxyimino]acetyl]amino]-5λ4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88687004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).