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

C52H65FN10O9S2 — CID 169294573

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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(C3CCN(C(=O)NCc4ccc(NC(=O)[C@H]5C[C@@H]5c5cccnc5)cc4F)CC3)CC2)c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C52H65FN10O9S2/c1-52(2,31-45(64)58-57-43-16-19-59(3)44-29-38(10-11-39(43)44)71-26-5-7-49(68)72-63-47(66)12-13-48(63)67)74-73-27-17-46(65)61-24-22-60(23-25-61)37-14-20-62(21-15-37)51(70)55-33-35-8-9-36(28-42(35)53)56-50(69)41-30-40(41)34-6-4-18-54-32-34/h4,6,8-11,18,28-29,32,37,40-41H,5,7,12-17,19-27,30-31,33H2,1-3H3,(H,55,70)(H,56,69)(H,58,64)/b57-43+/t40-,41+/m1/s1
InChIKeyHCCWDGRQQULODX-SVNPCSPASA-N
MW1057.28 g/mol
LogP5.85
Rot. Bonds20

About (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate (PubChem CID 169294573) has the molecular formula C52H65FN10O9S2 and a molecular weight of 1057.28 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate
PubChem CID169294573
Molecular FormulaC52H65FN10O9S2
Molecular Weight1057.28 g/mol
Exact Mass1056.44
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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(C3CCN(C(=O)NCc4ccc(NC(=O)[C@H]5C[C@@H]5c5cccnc5)cc4F)CC3)CC2)c2ccc(OCCCC(=O)ON3C(=O)CCC3=O)cc21
InChIInChI=1S/C52H65FN10O9S2/c1-52(2,31-45(64)58-57-43-16-19-59(3)44-29-38(10-11-39(43)44)71-26-5-7-49(68)72-63-47(66)12-13-48(63)67)74-73-27-17-46(65)61-24-22-60(23-25-61)37-14-20-62(21-15-37)51(70)55-33-35-8-9-36(28-42(35)53)56-50(69)41-30-40(41)34-6-4-18-54-32-34/h4,6,8-11,18,28-29,32,37,40-41H,5,7,12-17,19-27,30-31,33H2,1-3H3,(H,55,70)(H,56,69)(H,58,64)/b57-43+/t40-,41+/m1/s1
InChIKeyHCCWDGRQQULODX-SVNPCSPASA-N
XLogP5.85
TPSA215.49 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.28
LogP ≤ 55.85
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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate (CID 169294573) is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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(C3CCN(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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate?
The InChIKey is HCCWDGRQQULODX-SVNPCSPASA-N. The full InChI is InChI=1S/C52H65FN10O9S2/c1-52(2,31-45(64)58-57-43-16-19-59(3)44-29-38(10-11-39(43)44)71-26-5-7-49(68)72-63-47(66)12-13-48(63)67)74-73-27-17-46(65)61-24-22-60(23-25-61)37-14-20-62(21-15-37)51(70)55-33-35-8-9-36(28-42(35)53)56-50(69)41-30-40(41)34-6-4-18-54-32-34/h4,6,8-11,18,28-29,32,37,40-41H,5,7,12-17,19-27,30-31,33H2,1-3H3,(H,55,70)(H,56,69)(H,58,64)/b57-43+/t40-,41+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate has a molecular weight of 1057.28 g/mol, XLogP of 5.85, 20 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-[1-[[2-fluoro-4-[[(1S,2S)-2-pyridin-3-ylcyclopropanecarbonyl]amino]phenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1-methyl-2,3-dihydroquinolin-7-yl]oxy]butanoate is sourced from PubChem (CID 169294573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).