3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide

C46H56N6O12S2 — CID 164897247

IUPAC3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)C3(CS(=O)(=O)NCCNC(=O)CCN4C(=O)C=CC4=O)CCC2C3(C)C)cc1
InChIInChI=1S/C46H56N6O12S2/c1-43(2)33-13-17-45(43,27-65(61,62)49-21-19-47-35(53)15-23-51-37(55)9-10-38(51)56)41(59)31(33)25-29-5-7-30(8-6-29)26-32-34-14-18-46(42(32)60,44(34,3)4)28-66(63,64)50-22-20-48-36(54)16-24-52-39(57)11-12-40(52)58/h5-12,25-26,33-34,49-50H,13-24,27-28H2,1-4H3,(H,47,53)(H,48,54)/b31-25-,32-26-
InChIKeyGKNZFGDNPLJJPH-WVMMTVHUSA-N
MW949.12 g/mol
LogP1.17
Rot. Bonds20

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide (PubChem CID 164897247) has the molecular formula C46H56N6O12S2 and a molecular weight of 949.12 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide
PubChem CID164897247
Molecular FormulaC46H56N6O12S2
Molecular Weight949.12 g/mol
Exact Mass948.34
IUPAC Name3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide
SMILESCC1(C)C2CCC1(CS(=O)(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)C3(CS(=O)(=O)NCCNC(=O)CCN4C(=O)C=CC4=O)CCC2C3(C)C)cc1
InChIInChI=1S/C46H56N6O12S2/c1-43(2)33-13-17-45(43,27-65(61,62)49-21-19-47-35(53)15-23-51-37(55)9-10-38(51)56)41(59)31(33)25-29-5-7-30(8-6-29)26-32-34-14-18-46(42(32)60,44(34,3)4)28-66(63,64)50-22-20-48-36(54)16-24-52-39(57)11-12-40(52)58/h5-12,25-26,33-34,49-50H,13-24,27-28H2,1-4H3,(H,47,53)(H,48,54)/b31-25-,32-26-
InChIKeyGKNZFGDNPLJJPH-WVMMTVHUSA-N
XLogP1.17
TPSA259.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.12
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide (CID 164897247) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide is CC1(C)C2CCC1(CS(=O)(=O)NCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)/C2=C\c1ccc(/C=C2\C(=O)C3(CS(=O)(=O)NCCNC(=O)CCN4C(=O)C=CC4=O)CCC2C3(C)C)cc1.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide?
The InChIKey is GKNZFGDNPLJJPH-WVMMTVHUSA-N. The full InChI is InChI=1S/C46H56N6O12S2/c1-43(2)33-13-17-45(43,27-65(61,62)49-21-19-47-35(53)15-23-51-37(55)9-10-38(51)56)41(59)31(33)25-29-5-7-30(8-6-29)26-32-34-14-18-46(42(32)60,44(34,3)4)28-66(63,64)50-22-20-48-36(54)16-24-52-39(57)11-12-40(52)58/h5-12,25-26,33-34,49-50H,13-24,27-28H2,1-4H3,(H,47,53)(H,48,54)/b31-25-,32-26-.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide?
3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide has a molecular weight of 949.12 g/mol, XLogP of 1.17, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[[(3Z)-3-[[4-[(Z)-[4-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylsulfamoylmethyl]-7,7-dimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]phenyl]methylidene]-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]ethyl]propanamide is sourced from PubChem (CID 164897247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).