N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

C59H61F2N14O6S2+ — CID 123755486

IUPACN-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(CN1CCOCC1[n+]1nc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)sc1NC(=O)Cc1c(F)cccc1F)NCc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1
InChIInChI=1S/C59H60F2N14O6S2/c60-46-18-11-19-47(61)45(46)35-53(79)66-59-75(73-56(83-59)21-10-8-17-44-27-29-49(70-68-44)64-51(77)33-40-14-5-2-6-15-40)57-38-81-31-30-74(57)37-54(80)62-36-42-24-22-41(23-25-42)34-52(78)65-58-72-71-55(82-58)20-9-7-16-43-26-28-48(69-67-43)63-50(76)32-39-12-3-1-4-13-39/h1-6,11-15,18-19,22-29,57H,7-10,16-17,20-21,30-38H2,(H4,62,63,64,65,69,70,72,76,77,78,80)/p+1
InChIKeyZXUOAFVNMGOVFQ-UHFFFAOYSA-O
MW1164.36 g/mol
LogP7.14
Rot. Bonds27

About N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide

N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (PubChem CID 123755486) has the molecular formula C59H61F2N14O6S2+ and a molecular weight of 1164.36 g/mol. Its IUPAC name is N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
PubChem CID123755486
Molecular FormulaC59H61F2N14O6S2+
Molecular Weight1164.36 g/mol
Exact Mass1163.43
IUPAC NameN-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide
SMILESO=C(CN1CCOCC1[n+]1nc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)sc1NC(=O)Cc1c(F)cccc1F)NCc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1
InChIInChI=1S/C59H60F2N14O6S2/c60-46-18-11-19-47(61)45(46)35-53(79)66-59-75(73-56(83-59)21-10-8-17-44-27-29-49(70-68-44)64-51(77)33-40-14-5-2-6-15-40)57-38-81-31-30-74(57)37-54(80)62-36-42-24-22-41(23-25-42)34-52(78)65-58-72-71-55(82-58)20-9-7-16-43-26-28-48(69-67-43)63-50(76)32-39-12-3-1-4-13-39/h1-6,11-15,18-19,22-29,57H,7-10,16-17,20-21,30-38H2,(H4,62,63,64,65,69,70,72,76,77,78,80)/p+1
InChIKeyZXUOAFVNMGOVFQ-UHFFFAOYSA-O
XLogP7.14
TPSA252.08 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.36
LogP ≤ 57.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The IUPAC name of N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide (CID 123755486) is N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide.
What is the SMILES notation for N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The canonical SMILES for N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is O=C(CN1CCOCC1[n+]1nc(CCCCc2ccc(NC(=O)Cc3ccccc3)nn2)sc1NC(=O)Cc1c(F)cccc1F)NCc1ccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)cc1.
What is the InChIKey of N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
The InChIKey is ZXUOAFVNMGOVFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H60F2N14O6S2/c60-46-18-11-19-47(61)45(46)35-53(79)66-59-75(73-56(83-59)21-10-8-17-44-27-29-49(70-68-44)64-51(77)33-40-14-5-2-6-15-40)57-38-81-31-30-74(57)37-54(80)62-36-42-24-22-41(23-25-42)34-52(78)65-58-72-71-55(82-58)20-9-7-16-43-26-28-48(69-67-43)63-50(76)32-39-12-3-1-4-13-39/h1-6,11-15,18-19,22-29,57H,7-10,16-17,20-21,30-38H2,(H4,62,63,64,65,69,70,72,76,77,78,80)/p+1.
What are the key properties of N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide?
N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide has a molecular weight of 1164.36 g/mol, XLogP of 7.14, 27 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[5-[[2-[4-[[[2-[3-[2-[[2-(2,6-difluorophenyl)acetyl]amino]-5-[4-[6-[(2-phenylacetyl)amino]pyridazin-3-yl]butyl]-1,3,4-thiadiazol-3-ium-3-yl]morpholin-4-yl]acetyl]amino]methyl]phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]-2-phenylacetamide is sourced from PubChem (CID 123755486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).