4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid

C48H61FN8O7S2 — CID 162440714

IUPAC4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
SMILESCC(C)(CC(=O)N/N=C1\CCCc2cc(OCCCC(=O)O)ccc21)SSCCC(=O)N1CCN(C2CCN(C(=O)NCc3ccc(NC(=O)C4CC4c4cccnc4)cc3F)CC2)CC1
InChIInChI=1S/C48H61FN8O7S2/c1-48(2,29-43(58)54-53-42-8-3-6-32-26-37(12-13-38(32)42)64-24-5-9-45(60)61)66-65-25-16-44(59)56-22-20-55(21-23-56)36-14-18-57(19-15-36)47(63)51-31-34-10-11-35(27-41(34)49)52-46(62)40-28-39(40)33-7-4-17-50-30-33/h4,7,10-13,17,26-27,30,36,39-40H,3,5-6,8-9,14-16,18-25,28-29,31H2,1-2H3,(H,51,63)(H,52,62)(H,54,58)(H,60,61)/b53-42+
InChIKeyNYCYKWNEFRYRPG-GOWSATFHSA-N
MW945.20 g/mol
LogP6.82
Rot. Bonds19

About 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid

4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid (PubChem CID 162440714) has the molecular formula C48H61FN8O7S2 and a molecular weight of 945.20 g/mol. Its IUPAC name is 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
PubChem CID162440714
Molecular FormulaC48H61FN8O7S2
Molecular Weight945.20 g/mol
Exact Mass944.41
IUPAC Name4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid
SMILESCC(C)(CC(=O)N/N=C1\CCCc2cc(OCCCC(=O)O)ccc21)SSCCC(=O)N1CCN(C2CCN(C(=O)NCc3ccc(NC(=O)C4CC4c4cccnc4)cc3F)CC2)CC1
InChIInChI=1S/C48H61FN8O7S2/c1-48(2,29-43(58)54-53-42-8-3-6-32-26-37(12-13-38(32)42)64-24-5-9-45(60)61)66-65-25-16-44(59)56-22-20-55(21-23-56)36-14-18-57(19-15-36)47(63)51-31-34-10-11-35(27-41(34)49)52-46(62)40-28-39(40)33-7-4-17-50-30-33/h4,7,10-13,17,26-27,30,36,39-40H,3,5-6,8-9,14-16,18-25,28-29,31H2,1-2H3,(H,51,63)(H,52,62)(H,54,58)(H,60,61)/b53-42+
InChIKeyNYCYKWNEFRYRPG-GOWSATFHSA-N
XLogP6.82
TPSA185.87 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500945.20
LogP ≤ 56.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid?
The IUPAC name of 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid (CID 162440714) is 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid is CC(C)(CC(=O)N/N=C1\CCCc2cc(OCCCC(=O)O)ccc21)SSCCC(=O)N1CCN(C2CCN(C(=O)NCc3ccc(NC(=O)C4CC4c4cccnc4)cc3F)CC2)CC1.
What is the InChIKey of 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid?
The InChIKey is NYCYKWNEFRYRPG-GOWSATFHSA-N. The full InChI is InChI=1S/C48H61FN8O7S2/c1-48(2,29-43(58)54-53-42-8-3-6-32-26-37(12-13-38(32)42)64-24-5-9-45(60)61)66-65-25-16-44(59)56-22-20-55(21-23-56)36-14-18-57(19-15-36)47(63)51-31-34-10-11-35(27-41(34)49)52-46(62)40-28-39(40)33-7-4-17-50-30-33/h4,7,10-13,17,26-27,30,36,39-40H,3,5-6,8-9,14-16,18-25,28-29,31H2,1-2H3,(H,51,63)(H,52,62)(H,54,58)(H,60,61)/b53-42+.
What are the key properties of 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid?
4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid has a molecular weight of 945.20 g/mol, XLogP of 6.82, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5E)-5-[[3-[[3-[4-[1-[[2-fluoro-4-[(2-pyridin-3-ylcyclopropanecarbonyl)amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-7,8-dihydro-6H-naphthalen-2-yl]oxy]butanoic acid is sourced from PubChem (CID 162440714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).