(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate

C51H65FN12O9S2 — CID 169294552

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-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\CCCN(C)c6nc(OCCCC(=O)ON7C(=O)CCC7=O)ncc65)CC4)CC3)c(F)c2)[C@H]1c1cccnc1
InChIInChI=1S/C51H65FN12O9S2/c1-51(2,29-42(65)59-58-41-8-5-18-60(3)47-39(41)32-54-49(57-47)72-25-6-9-46(69)73-64-44(67)12-13-45(64)68)75-74-26-16-43(66)62-23-21-61(22-24-62)36-14-19-63(20-15-36)50(71)55-31-34-10-11-35(27-40(34)52)56-48(70)38-28-37(38)33-7-4-17-53-30-33/h4,7,10-11,17,27,30,32,36-38H,5-6,8-9,12-16,18-26,28-29,31H2,1-3H3,(H,55,71)(H,56,70)(H,59,65)/b58-41+/t37-,38+/m1/s1/i28D2
InChIKeyVLBPVOSOSVNNPG-FDVGPJHDSA-N
MW1075.30 g/mol
LogP5.03
Rot. Bonds20

About (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate (PubChem CID 169294552) has the molecular formula C51H65FN12O9S2 and a molecular weight of 1075.30 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate
PubChem CID169294552
Molecular FormulaC51H65FN12O9S2
Molecular Weight1075.30 g/mol
Exact Mass1074.45
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-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\CCCN(C)c6nc(OCCCC(=O)ON7C(=O)CCC7=O)ncc65)CC4)CC3)c(F)c2)[C@H]1c1cccnc1
InChIInChI=1S/C51H65FN12O9S2/c1-51(2,29-42(65)59-58-41-8-5-18-60(3)47-39(41)32-54-49(57-47)72-25-6-9-46(69)73-64-44(67)12-13-45(64)68)75-74-26-16-43(66)62-23-21-61(22-24-62)36-14-19-63(20-15-36)50(71)55-31-34-10-11-35(27-40(34)52)56-48(70)38-28-37(38)33-7-4-17-53-30-33/h4,7,10-11,17,27,30,32,36-38H,5-6,8-9,12-16,18-26,28-29,31H2,1-3H3,(H,55,71)(H,56,70)(H,59,65)/b58-41+/t37-,38+/m1/s1/i28D2
InChIKeyVLBPVOSOSVNNPG-FDVGPJHDSA-N
XLogP5.03
TPSA241.27 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.30
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate (CID 169294552) is (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-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\CCCN(C)c6nc(OCCCC(=O)ON7C(=O)CCC7=O)ncc65)CC4)CC3)c(F)c2)[C@H]1c1cccnc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate?
The InChIKey is VLBPVOSOSVNNPG-FDVGPJHDSA-N. The full InChI is InChI=1S/C51H65FN12O9S2/c1-51(2,29-42(65)59-58-41-8-5-18-60(3)47-39(41)32-54-49(57-47)72-25-6-9-46(69)73-64-44(67)12-13-45(64)68)75-74-26-16-43(66)62-23-21-61(22-24-62)36-14-19-63(20-15-36)50(71)55-31-34-10-11-35(27-40(34)52)56-48(70)38-28-37(38)33-7-4-17-53-30-33/h4,7,10-11,17,27,30,32,36-38H,5-6,8-9,12-16,18-26,28-29,31H2,1-3H3,(H,55,71)(H,56,70)(H,59,65)/b58-41+/t37-,38+/m1/s1/i28D2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate has a molecular weight of 1075.30 g/mol, XLogP of 5.03, 20 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[(5E)-5-[[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]-9-methyl-7,8-dihydro-6H-pyrimido[4,5-b]azepin-2-yl]oxy]butanoate is sourced from PubChem (CID 169294552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).