2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate

C54H70ClF2N7O9SSi — CID 171764152

IUPAC2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CC(F)(C(=O)NCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3)C=CC2=C(c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C54H70ClF2N7O9SSi/c1-75(2)45-28-37(63-30-36(56)31-63)12-15-40(45)48(42-27-35(11-14-39(42)51(67)68)50(66)59-19-23-73-26-25-71-21-8-4-3-7-17-55)41-16-13-38(29-46(41)75)64-33-54(57,34-64)52(69)60-20-24-72-22-18-58-47(65)10-6-5-9-44-49-43(32-74-44)61-53(70)62-49/h11-16,27-29,36,43-44,49H,3-10,17-26,30-34H2,1-2H3,(H5-,58,59,60,61,62,65,66,67,68,69,70)/t43-,44-,49-/m0/s1
InChIKeyWWVWWSANQNBULG-CEYIDMCJSA-N
MW1094.80 g/mol
LogP3.69
Rot. Bonds28

About 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate

2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate (PubChem CID 171764152) has the molecular formula C54H70ClF2N7O9SSi and a molecular weight of 1094.80 g/mol. Its IUPAC name is 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate.

Molecular Properties

Compound Name2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate
PubChem CID171764152
Molecular FormulaC54H70ClF2N7O9SSi
Molecular Weight1094.80 g/mol
Exact Mass1093.44
IUPAC Name2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate
SMILESC[Si]1(C)C2=CC(=[N+]3CC(F)(C(=O)NCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3)C=CC2=C(c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21
InChIInChI=1S/C54H70ClF2N7O9SSi/c1-75(2)45-28-37(63-30-36(56)31-63)12-15-40(45)48(42-27-35(11-14-39(42)51(67)68)50(66)59-19-23-73-26-25-71-21-8-4-3-7-17-55)41-16-13-38(29-46(41)75)64-33-54(57,34-64)52(69)60-20-24-72-22-18-58-47(65)10-6-5-9-44-49-43(32-74-44)61-53(70)62-49/h11-16,27-29,36,43-44,49H,3-10,17-26,30-34H2,1-2H3,(H5-,58,59,60,61,62,65,66,67,68,69,70)/t43-,44-,49-/m0/s1
InChIKeyWWVWWSANQNBULG-CEYIDMCJSA-N
XLogP3.69
TPSA202.50 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001094.80
LogP ≤ 53.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate with MolForge

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Related Compounds

4-[4-[2-(6-chlorohexoxy)ethoxy]butanoyl]-2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]benzoate
CID 158841209
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,5,6-trifluorobenzoate
CID 159561416
4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[10,10-dimethyl-3-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)anthracen-9-yl]benzoate;4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]-2-[3-(2,2,3,3,4,4-hexadeuterioazetidin-1-ium-1-ylidene)-6-(2,2,3,3,4,4-hexadeuterioazetidin-1-yl)-10,10-dimethylanthracen-9-yl]benzoate
CID 158457137
4-hydroxy-3-methoxy-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 130404106
methyl 4-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-diphenylphosphanylbenzoate
CID 124630345
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 91886230
5-[(3aS,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 95709929
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 124787398
4-azido-N-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethyl]benzamide
CID 135356082
2-[3-(3-fluoroazetidin-1-ium-1-ylidene)-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-[2-[[(2R)-2-[(9S)-4,5,13-trimethyl-7-[4-(prop-2-enoylamino)phenyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoic acid
CID 178022736
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71510224
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[3-[3-(trifluoromethyl)diazirin-3-yl]phenoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 102180622

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate?
The IUPAC name of 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate (CID 171764152) is 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate.
What is the SMILES notation for 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate?
The canonical SMILES for 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate is C[Si]1(C)C2=CC(=[N+]3CC(F)(C(=O)NCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)C3)C=CC2=C(c2cc(C(=O)NCCOCCOCCCCCCCl)ccc2C(=O)[O-])c2ccc(N3CC(F)C3)cc21.
What is the InChIKey of 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate?
The InChIKey is WWVWWSANQNBULG-CEYIDMCJSA-N. The full InChI is InChI=1S/C54H70ClF2N7O9SSi/c1-75(2)45-28-37(63-30-36(56)31-63)12-15-40(45)48(42-27-35(11-14-39(42)51(67)68)50(66)59-19-23-73-26-25-71-21-8-4-3-7-17-55)41-16-13-38(29-46(41)75)64-33-54(57,34-64)52(69)60-20-24-72-22-18-58-47(65)10-6-5-9-44-49-43(32-74-44)61-53(70)62-49/h11-16,27-29,36,43-44,49H,3-10,17-26,30-34H2,1-2H3,(H5-,58,59,60,61,62,65,66,67,68,69,70)/t43-,44-,49-/m0/s1.
What are the key properties of 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate?
2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate has a molecular weight of 1094.80 g/mol, XLogP of 3.69, 28 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]-3-fluoroazetidin-1-ium-1-ylidene]-7-(3-fluoroazetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-(6-chlorohexoxy)ethoxy]ethylcarbamoyl]benzoate is sourced from PubChem (CID 171764152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).