(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate

C53H60FN9O9S2 — CID 155737236

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
SMILESCN1CC/C(=N\NC(=O)CC(C)(C)SSCCC(=O)N2CCN(c3ccc(C(=O)NCc4ccc(NC(=O)[C@H]5C[C@@H]5c5cccnc5)cc4F)cc3)CC2)c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C53H60FN9O9S2/c1-53(2,31-46(64)59-58-44-18-21-60(3)45-29-39(14-15-40(44)45)71-26-5-7-50(68)72-63-48(66)16-17-49(63)67)74-73-27-19-47(65)62-24-22-61(23-25-62)38-12-9-34(10-13-38)51(69)56-33-36-8-11-37(28-43(36)54)57-52(70)42-30-41(42)35-6-4-20-55-32-35/h4,6,8-15,20,28-29,32,41-42H,5,7,16-19,21-27,30-31,33H2,1-3H3,(H,56,69)(H,57,70)(H,59,64)/b58-44+/t41-,42+/m1/s1
InChIKeyDJWMOSRLVILJNG-XJFFJAAYSA-N
MW1050.25 g/mol
LogP6.61
Rot. Bonds21

About (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate (PubChem CID 155737236) has the molecular formula C53H60FN9O9S2 and a molecular weight of 1050.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
PubChem CID155737236
Molecular FormulaC53H60FN9O9S2
Molecular Weight1050.25 g/mol
Exact Mass1049.39
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
SMILESCN1CC/C(=N\NC(=O)CC(C)(C)SSCCC(=O)N2CCN(c3ccc(C(=O)NCc4ccc(NC(=O)[C@H]5C[C@@H]5c5cccnc5)cc4F)cc3)CC2)c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C53H60FN9O9S2/c1-53(2,31-46(64)59-58-44-18-21-60(3)45-29-39(14-15-40(44)45)71-26-5-7-50(68)72-63-48(66)16-17-49(63)67)74-73-27-19-47(65)62-24-22-61(23-25-62)38-12-9-34(10-13-38)51(69)56-33-36-8-11-37(28-43(36)54)57-52(70)42-30-41(42)35-6-4-20-55-32-35/h4,6,8-15,20,28-29,32,41-42H,5,7,16-19,21-27,30-31,33H2,1-3H3,(H,56,69)(H,57,70)(H,59,64)/b58-44+/t41-,42+/m1/s1
InChIKeyDJWMOSRLVILJNG-XJFFJAAYSA-N
XLogP6.61
TPSA212.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001050.25
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate (CID 155737236) is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate is CN1CC/C(=N\NC(=O)CC(C)(C)SSCCC(=O)N2CCN(c3ccc(C(=O)NCc4ccc(NC(=O)[C@H]5C[C@@H]5c5cccnc5)cc4F)cc3)CC2)c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc21.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
The InChIKey is DJWMOSRLVILJNG-XJFFJAAYSA-N. The full InChI is InChI=1S/C53H60FN9O9S2/c1-53(2,31-46(64)59-58-44-18-21-60(3)45-29-39(14-15-40(44)45)71-26-5-7-50(68)72-63-48(66)16-17-49(63)67)74-73-27-19-47(65)62-24-22-61(23-25-62)38-12-9-34(10-13-38)51(69)56-33-36-8-11-37(28-43(36)54)57-52(70)42-30-41(42)35-6-4-20-55-32-35/h4,6,8-15,20,28-29,32,41-42H,5,7,16-19,21-27,30-31,33H2,1-3H3,(H,56,69)(H,57,70)(H,59,64)/b58-44+/t41-,42+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate has a molecular weight of 1050.25 g/mol, XLogP of 6.61, 21 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[4-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]phenyl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate is sourced from PubChem (CID 155737236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).