azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate

C31H47FN4O11S2 — CID 162182638

About azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate

azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate (PubChem CID 162182638) has the molecular formula C31H47FN4O11S2 and a molecular weight of 734.87 g/mol. Its IUPAC name is azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate.

Molecular Properties

• Compound Name: azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate
• PubChem CID: 162182638
• Molecular Formula: C31H47FN4O11S2
• Molecular Weight: 734.87 g/mol
• Exact Mass: 734.27
• IUPAC Name: azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate
• SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2ccc([N+](C)(C)[O-])cc2[C@H](c2cccc(NC(=O)N[C@@H]3O[C@H](CS(=O)(=O)[O-])[C@@H](F)[C@H](O)[C@H]3O)c2)[C@H]1O.[NH4+]
• InChI: InChI=1S/C31H44FN3O11S2.H3N/c1-5-7-13-31(6-2)17-47(41,42)23-12-11-20(35(3,4)40)15-21(23)24(28(31)38)18-9-8-10-19(14-18)33-30(39)34-29-27(37)26(36)25(32)22(46-29)16-48(43,44)45;/h8-12,14-15,22,24-29,36-38H,5-7,13,16-17H2,1-4H3,(H2,33,34,39)(H,43,44,45);1H3/t22-,24+,25-,26+,27-,28-,29-,31-;/m1./s1
• InChIKey: LZACVOBTENMXHS-PERRBXRHSA-N
• XLogP: 2.45
• TPSA: 261.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.87
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate?

The IUPAC name of azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate (CID 162182638) is azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate.

What is the SMILES notation for azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate?

The canonical SMILES for azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate is CCCC[C@]1(CC)CS(=O)(=O)c2ccc([N+](C)(C)[O-])cc2[C@H](c2cccc(NC(=O)N[C@@H]3O[C@H](CS(=O)(=O)[O-])[C@@H](F)[C@H](O)[C@H]3O)c2)[C@H]1O.[NH4+].

What is the InChIKey of azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate?

The InChIKey is LZACVOBTENMXHS-PERRBXRHSA-N. The full InChI is InChI=1S/C31H44FN3O11S2.H3N/c1-5-7-13-31(6-2)17-47(41,42)23-12-11-20(35(3,4)40)15-21(23)24(28(31)38)18-9-8-10-19(14-18)33-30(39)34-29-27(37)26(36)25(32)22(46-29)16-48(43,44)45;/h8-12,14-15,22,24-29,36-38H,5-7,13,16-17H2,1-4H3,(H2,33,34,39)(H,43,44,45);1H3/t22-,24+,25-,26+,27-,28-,29-,31-;/m1./s1.

What are the key properties of azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate?

azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate has a molecular weight of 734.87 g/mol, XLogP of 2.45, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for azanium [(2S,3S,4R,5R,6R)-6-[[3-[(3S,4R,5R)-3-butyl-7-[dimethyl(oxido)azaniumyl]-3-ethyl-4-hydroxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-5-yl]phenyl]carbamoylamino]-3-fluoro-4,5-dihydroxyoxan-2-yl]methanesulfonate is sourced from PubChem (CID 162182638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).