(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate

C51H62FN9O11S3 — CID 169294570

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
SMILES[2H]C1([2H])[C@H](C(=O)Nc2ccc(CNC(=O)N3CCC(N4CCN(C(=O)CCSSC(C)(C)CC(=O)N/N=C5\CCS(=O)(=O)c6cc(OCCCC(=O)ON7C(=O)CCC7=O)ccc65)CC4)CC3)c(F)c2)[C@H]1c1cccnc1
InChIInChI=1S/C51H62FN9O11S3/c1-51(2,30-44(62)57-56-42-16-26-75(69,70)43-28-37(9-10-38(42)43)71-24-4-6-48(66)72-61-46(64)11-12-47(61)65)74-73-25-15-45(63)59-22-20-58(21-23-59)36-13-18-60(19-14-36)50(68)54-32-34-7-8-35(27-41(34)52)55-49(67)40-29-39(40)33-5-3-17-53-31-33/h3,5,7-10,17,27-28,31,36,39-40H,4,6,11-16,18-26,29-30,32H2,1-2H3,(H,54,68)(H,55,67)(H,57,62)/b56-42+/t39-,40+/m1/s1/i29D2
InChIKeyFTUJFOPEBBFLMZ-UEPPOLQYSA-N
MW1094.32 g/mol
LogP5.19
Rot. Bonds20

About (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate (PubChem CID 169294570) has the molecular formula C51H62FN9O11S3 and a molecular weight of 1094.32 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
PubChem CID169294570
Molecular FormulaC51H62FN9O11S3
Molecular Weight1094.32 g/mol
Exact Mass1093.38
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate
SMILES[2H]C1([2H])[C@H](C(=O)Nc2ccc(CNC(=O)N3CCC(N4CCN(C(=O)CCSSC(C)(C)CC(=O)N/N=C5\CCS(=O)(=O)c6cc(OCCCC(=O)ON7C(=O)CCC7=O)ccc65)CC4)CC3)c(F)c2)[C@H]1c1cccnc1
InChIInChI=1S/C51H62FN9O11S3/c1-51(2,30-44(62)57-56-42-16-26-75(69,70)43-28-37(9-10-38(42)43)71-24-4-6-48(66)72-61-46(64)11-12-47(61)65)74-73-25-15-45(63)59-22-20-58(21-23-59)36-13-18-60(19-14-36)50(68)54-32-34-7-8-35(27-41(34)52)55-49(67)40-29-39(40)33-5-3-17-53-31-33/h3,5,7-10,17,27-28,31,36,39-40H,4,6,11-16,18-26,29-30,32H2,1-2H3,(H,54,68)(H,55,67)(H,57,62)/b56-42+/t39-,40+/m1/s1/i29D2
InChIKeyFTUJFOPEBBFLMZ-UEPPOLQYSA-N
XLogP5.19
TPSA246.39 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.32
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-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-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate (CID 169294570) is (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate is [2H]C1([2H])[C@H](C(=O)Nc2ccc(CNC(=O)N3CCC(N4CCN(C(=O)CCSSC(C)(C)CC(=O)N/N=C5\CCS(=O)(=O)c6cc(OCCCC(=O)ON7C(=O)CCC7=O)ccc65)CC4)CC3)c(F)c2)[C@H]1c1cccnc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate?
The InChIKey is FTUJFOPEBBFLMZ-UEPPOLQYSA-N. The full InChI is InChI=1S/C51H62FN9O11S3/c1-51(2,30-44(62)57-56-42-16-26-75(69,70)43-28-37(9-10-38(42)43)71-24-4-6-48(66)72-61-46(64)11-12-47(61)65)74-73-25-15-45(63)59-22-20-58(21-23-59)36-13-18-60(19-14-36)50(68)54-32-34-7-8-35(27-41(34)52)55-49(67)40-29-39(40)33-5-3-17-53-31-33/h3,5,7-10,17,27-28,31,36,39-40H,4,6,11-16,18-26,29-30,32H2,1-2H3,(H,54,68)(H,55,67)(H,57,62)/b56-42+/t39-,40+/m1/s1/i29D2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate has a molecular weight of 1094.32 g/mol, XLogP of 5.19, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(4E)-4-[[3-[[3-[4-[1-[[4-[[(1S,3S)-2,2-dideuterio-3-pyridin-3-ylcyclopropanecarbonyl]amino]-2-fluorophenyl]methylcarbamoyl]piperidin-4-yl]piperazin-1-yl]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]hydrazinylidene]-1,1-dioxo-2,3-dihydrothiochromen-7-yl]oxy]butanoate is sourced from PubChem (CID 169294570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).